Datasets:

cgrambow
/

CREMP

sequence stringlengths 7 21	smiles stringlengths 41 149	sdf stringlengths 2.9k 29.6M	totalconfs int64 9 10.1k	uniqueconfs int64 1 4.01k	lowestenergy float64 -183.16 -57.64	poplowestpct float64 2.76 100	ensembleenergy float64 0 1.35	ensembleentropy float64 2.82 16.2	ensemblefreeenergy float64 -4.84 -0.84
A.A.A.A	C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O	RDKit 3D 40 40 0 0 0 0 0 0 0 0999 V2000 -3.6029 -0.8915 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3356 -0.6799 -1.0529 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2509 -1.6011 -0.6937 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 -1.7102 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2231 -1.2616 1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -2.3469 0.5469 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0234 -2.9709 1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5766 -1.2213 0.2752 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 -0.7259 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 -1.3110 -1.9649 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 0.6798 -1.0529 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6028 0.8918 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2507 1.6009 -0.6938 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 1.7104 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 1.2622 1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 2.3469 0.5468 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0236 2.9706 1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5766 1.2214 0.2749 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 0.7257 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3305 1.3106 -1.9652 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 -0.1434 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0046 -1.8791 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4079 -0.8240 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -0.8571 -2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 -1.8859 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 -3.0631 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 -3.2633 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 -2.2549 2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 -3.8471 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7771 -0.6172 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 0.8569 -2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0045 1.8794 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 0.8247 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 0.1437 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 1.8855 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7909 3.0633 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8275 2.2544 2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0694 3.2629 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 3.8468 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 0.6174 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 24 1 6 3 25 1 0 6 26 1 6 7 27 1 0 7 28 1 0 7 29 1 0 8 30 1 0 11 31 1 6 12 32 1 0 12 33 1 0 12 34 1 0 13 35 1 0 16 36 1 6 17 37 1 0 17 38 1 0 17 39 1 0 18 40 1 0 M END $$$$ RDKit 3D 40 40 0 0 0 0 0 0 0 0999 V2000 -3.5138 -0.7842 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 -0.6634 0.0188 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2483 -1.6583 0.4303 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 -2.3907 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 -2.7415 -1.5427 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -2.8446 0.0287 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7302 -3.8097 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 -1.6668 0.4188 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4902 -0.5093 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 -0.3574 -1.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 0.7099 0.2591 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0094 0.5400 1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 1.7779 0.3389 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 2.3320 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 2.5008 -1.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 2.7716 -0.7246 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9608 3.7214 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 1.5615 -0.6981 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 0.6780 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0496 0.8590 1.4185 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 -0.6034 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2389 -0.0532 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9280 -1.7815 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 -0.8101 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 -1.3962 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 -3.3368 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 -3.3331 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 -4.6700 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 -4.1556 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 -1.7847 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 0.9787 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8008 -0.2001 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 1.4888 1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3072 0.2551 2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 1.6414 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 3.2717 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8348 3.2363 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 4.0638 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 4.5796 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 1.2376 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 24 1 6 3 25 1 0 6 26 1 6 7 27 1 0 7 28 1 0 7 29 1 0 8 30 1 0 11 31 1 6 12 32 1 0 12 33 1 0 12 34 1 0 13 35 1 0 16 36 1 6 17 37 1 0 17 38 1 0 17 39 1 0 18 40 1 0 M END $$$$ RDKit 3D 40 40 0 0 0 0 0 0 0 0999 V2000 -3.6127 -0.4297 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5356 -0.5721 -0.0344 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3445 -1.2309 0.4911 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 -2.2208 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 -2.8931 -1.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 -2.4409 0.3135 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8055 -3.0226 1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 -1.1820 0.2591 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0487 -0.7131 -0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 -1.3608 -1.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 0.7439 -0.7627 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5532 0.9523 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4141 1.6634 -0.6756 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 1.7981 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 1.2128 1.4379 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 2.6605 0.1299 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7643 3.7919 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7584 1.7140 0.3097 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 0.7332 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 0.8216 -1.7518 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 0.2163 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0308 -1.4090 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -0.0234 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8869 -1.1788 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 -0.7072 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 -3.1204 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8378 -3.2238 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3779 -2.3298 2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 -3.9532 1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 -0.5392 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 0.9487 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 0.8356 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 0.2286 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 1.9541 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 2.0924 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 3.0305 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 4.5265 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 3.4007 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 4.2750 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 1.5420 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 24 1 6 3 25 1 0 6 26 1 6 7 27 1 0 7 28 1 0 7 29 1 0 8 30 1 0 11 31 1 6 12 32 1 0 12 33 1 0 12 34 1 0 13 35 1 0 16 36 1 6 17 37 1 0 17 38 1 0 17 39 1 0 18 40 1 0 M END $$$$ RDKit 3D 40 40 0 0 0 0 0 0 0 0999 V2000 -3.6769 -0.8544 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6483 -0.6759 0.3086 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6872 -1.7726 0.3222 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 -1.8947 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 -1.4167 -1.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 -2.5169 -0.2748 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4949 -3.6861 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 -1.3750 0.2995 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 -0.6782 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 -1.1186 -1.3206 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4602 0.7302 0.2043 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1205 0.6821 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2009 1.4503 0.2752 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 2.0862 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 2.2880 -1.8279 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 2.5770 -0.5574 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9163 3.5246 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7003 1.4367 -0.4619 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 0.5636 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 0.6412 1.5816 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1606 -1.8226 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 -0.7848 2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 -0.0745 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 -0.6466 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4389 -2.1101 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0922 -2.7904 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1798 -4.4479 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 -4.1180 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 -3.3702 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 -0.9183 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0984 1.2460 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 0.2022 2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0499 0.1228 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 1.6918 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 1.2924 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 3.1113 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 4.3359 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 3.0118 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9206 3.9408 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 1.1969 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 24 1 6 3 25 1 0 6 26 1 6 7 27 1 0 7 28 1 0 7 29 1 0 8 30 1 0 11 31 1 6 12 32 1 0 12 33 1 0 12 34 1 0 13 35 1 0 16 36 1 6 17 37 1 0 17 38 1 0 17 39 1 0 18 40 1 0 M END $$$$ RDKit 3D 40 40 0 0 0 0 0 0 0 0999 V2000 -3.5815 -0.9064 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 -0.6235 -0.5132 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7400 -1.4889 -0.7549 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 -1.6075 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5696 -1.1037 1.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -2.3507 -0.5785 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9570 -3.5310 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 -1.3212 -0.7224 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 -0.8098 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 -1.3790 1.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 0.6453 -0.0013 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9566 1.0439 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 1.4906 0.3296 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 1.6441 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 1.1583 -1.6132 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 2.3641 0.0748 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4711 3.1641 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6261 1.2837 0.2929 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 0.8376 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 1.5018 -1.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -0.8162 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3988 -0.2045 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9813 -1.9176 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6046 -0.8163 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -1.8808 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 -2.6957 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 -3.9478 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -3.2097 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 -4.2931 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 -0.6548 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 0.7631 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 0.8119 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 0.4786 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1608 2.1052 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 1.8179 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 2.9877 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3206 3.8962 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 2.5082 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 3.6908 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3444 0.6043 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 24 1 6 3 25 1 0 6 26 1 6 7 27 1 0 7 28 1 0 7 29 1 0 8 30 1 0 11 31 1 6 12 32 1 0 12 33 1 0 12 34 1 0 13 35 1 0 16 36 1 6 17 37 1 0 17 38 1 0 17 39 1 0 18 40 1 0 M END $$$$	293	5	-63.97615	99.939	0.004	9.927	-2.96
A.A.A.G	C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O	RDKit 3D 37 37 0 0 0 0 0 0 0 0999 V2000 -3.1968 0.2775 1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 0.3178 0.5211 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8920 -0.9934 0.2144 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 -1.3303 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8284 -0.6850 -2.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 -2.5236 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 -1.9905 -0.8162 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1415 -1.6748 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 -2.0357 1.4285 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 -0.7244 0.5116 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0469 -0.7875 1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 0.6005 0.3058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 1.0365 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 0.4670 -1.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 2.2461 -0.9498 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8827 3.4156 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 1.7146 -0.6338 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 1.2364 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 1.4103 1.6032 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 0.0819 2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9540 -0.5010 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6734 1.2363 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 0.5977 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 -1.4901 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5678 -2.9629 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 -3.2684 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -1.5193 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0339 -0.9206 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5283 -1.7542 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 -0.0036 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3181 -0.6661 2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 1.0222 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 2.5752 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2075 4.2496 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 3.1553 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 3.7218 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3846 1.3836 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 23 1 6 3 24 1 0 6 25 1 0 6 26 1 0 7 27 1 0 10 28 1 6 11 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 15 33 1 6 16 34 1 0 16 35 1 0 16 36 1 0 17 37 1 0 M END $$$$ RDKit 3D 37 37 0 0 0 0 0 0 0 0999 V2000 -3.6383 0.6980 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 0.0971 -0.8586 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8967 -1.0926 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4124 -1.1315 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6184 -0.2774 1.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 -2.2941 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8477 -1.8273 0.8207 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 -1.7879 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 -2.3665 -1.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -0.8874 -0.8979 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5790 -1.0756 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7804 0.4831 -0.8496 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 1.1317 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 0.7716 1.4041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 2.3192 0.0427 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5527 3.3402 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 1.6991 0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 1.0429 -1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 1.1142 -2.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4578 -0.0161 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9682 1.6026 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3724 0.9336 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 -0.2205 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 -1.7932 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 -3.1858 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 -2.5060 2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 -1.1868 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 -1.0995 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 -0.7794 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 -2.1193 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3701 -0.4655 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3431 0.8027 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6681 2.7744 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 2.8377 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 3.8435 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 4.0755 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 1.4784 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 23 1 6 3 24 1 0 6 25 1 0 6 26 1 0 7 27 1 0 10 28 1 6 11 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 15 33 1 6 16 34 1 0 16 35 1 0 16 36 1 0 17 37 1 0 M END $$$$ RDKit 3D 37 37 0 0 0 0 0 0 0 0999 V2000 -3.0083 0.9162 1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 0.3199 0.1862 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0605 -1.0751 0.3921 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8844 -1.8995 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 -1.8301 -1.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7909 -2.9542 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 -2.2985 -0.5324 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 -1.5362 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 -1.4728 1.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -0.6826 0.1537 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3978 -1.1042 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 0.6766 0.4528 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5923 1.5963 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 1.6104 -1.5707 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 2.6975 -0.1255 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1169 3.5749 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6637 2.0705 0.2751 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 0.9695 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 0.3981 -1.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 0.8916 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 0.3253 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 1.9356 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1398 0.3451 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -1.2259 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -3.7311 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8873 -3.3833 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 -2.1569 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 -0.7133 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 -1.1030 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7225 -2.1048 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2242 -0.4121 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 0.7352 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 3.2990 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 2.9932 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0642 4.0165 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 4.3763 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 2.5543 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 23 1 6 3 24 1 0 6 25 1 0 6 26 1 0 7 27 1 0 10 28 1 6 11 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 15 33 1 6 16 34 1 0 16 35 1 0 16 36 1 0 17 37 1 0 M END $$$$ RDKit 3D 37 37 0 0 0 0 0 0 0 0999 V2000 -3.1115 0.5454 1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 0.3226 0.3358 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7880 -0.9060 0.2799 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 -1.6387 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2745 -1.4587 -1.8646 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -2.7435 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7494 -2.1703 -0.7216 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2972 -1.6069 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7456 -1.5903 1.4579 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6242 -0.8642 0.1456 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6809 -1.2951 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2651 0.5341 0.3485 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 1.1826 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4031 0.8052 -1.7149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 2.3207 0.0040 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2903 3.1942 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5091 1.5987 0.5282 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 1.4966 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 2.2619 -1.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7754 -0.2723 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 1.4757 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3058 0.5984 2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3733 0.2344 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 -1.1339 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 -3.4352 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 -3.2693 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -1.9946 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 -0.9782 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 -1.2657 2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -2.3116 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5419 -0.6352 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 0.8398 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 2.9220 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6347 4.0327 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 2.6447 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 3.5796 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 0.9050 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 23 1 6 3 24 1 0 6 25 1 0 6 26 1 0 7 27 1 0 10 28 1 6 11 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 15 33 1 6 16 34 1 0 16 35 1 0 16 36 1 0 17 37 1 0 M END $$$$ RDKit 3D 37 37 0 0 0 0 0 0 0 0999 V2000 -3.6865 0.7016 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 0.6205 -0.5567 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2380 -0.6889 -0.7507 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 -1.3116 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1911 -0.9169 1.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 -2.5105 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 -2.0028 -0.7412 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -1.9887 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -2.7241 1.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 -0.9049 -0.0411 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9645 -1.1526 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 0.3618 0.3522 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 1.0268 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9856 0.6668 -1.5786 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4732 2.2083 0.1834 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0006 2.7454 1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 1.6836 0.3441 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 1.7025 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 2.4892 -1.5894 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 0.4821 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 -0.0169 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1015 1.7010 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5296 0.7764 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 -1.0589 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1058 -2.9176 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 -3.2801 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -1.2702 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 -0.8496 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7055 -1.3040 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4573 -2.0517 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6464 -0.3118 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 0.6329 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 2.9945 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 3.0371 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 3.6218 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 2.0051 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 0.9414 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 23 1 6 3 24 1 0 6 25 1 0 6 26 1 0 7 27 1 0 10 28 1 6 11 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 15 33 1 6 16 34 1 0 16 35 1 0 16 36 1 0 17 37 1 0 M END $$$$ RDKit 3D 37 37 0 0 0 0 0 0 0 0999 V2000 -3.0918 0.9706 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 0.3667 0.0956 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9419 -0.9669 0.3737 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 -1.9520 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7017 -2.0023 -1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -3.0060 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 -2.4322 -0.6789 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 -1.5671 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 -1.3031 1.2452 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 -0.8465 -0.5477 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5398 -1.0032 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8315 0.5399 -0.6986 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 1.4556 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 1.4582 1.3201 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 2.5455 -0.0060 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9241 3.7977 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5978 1.9560 0.3284 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 1.1077 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 0.8347 -1.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4195 0.9023 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9952 0.4167 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 2.0081 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 0.2595 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -1.0127 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0524 -3.8917 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 -3.2638 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 -2.5215 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 -1.2287 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8633 -2.0405 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -0.3682 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -0.7164 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 0.6540 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 2.7697 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0357 3.5308 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8399 4.2842 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 4.4879 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 2.0846 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 23 1 6 3 24 1 0 6 25 1 0 6 26 1 0 7 27 1 0 10 28 1 6 11 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 15 33 1 6 16 34 1 0 16 35 1 0 16 36 1 0 17 37 1 0 M END $$$$	100	6	-60.80861	99.23	0.02	6.632	-1.977
A.A.A.S.P	C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O	"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n -3.4288 -2.5940 0.5865(...TRUNCATED)	371	96	-89.36708	37.704	0.216	8.511	-2.538
A.A.A.n	C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC1=O	"\n RDKit 3D\n\n 44 44 0 0 0 0 0 0 0 0999 V2000\n -3.8469 0.7825 1.6747(...TRUNCATED)	371	38	-73.63846	49.825	0.468	9.424	-2.81
A.A.C.G.w.C	C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC1=O	"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -2.5682 4.3461 -1.5721(...TRUNCATED)	1,011	576	-121.94111	19.083	0.813	9.879	-2.945
A.A.C.I	CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O	"\n RDKit 3D\n\n 50 50 0 0 0 0 0 0 0 0999 V2000\n 5.1262 0.4993 -0.1065(...TRUNCATED)	1,525	167	-76.71945	21.87	0.658	13.036	-3.887
A.A.C.I.MeQ.A	"CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)(...TRUNCATED)	"\n RDKit 3D\n\n 80 80 0 0 0 0 0 0 0 0999 V2000\n -0.4090 -3.3874 3.6892(...TRUNCATED)	3,770	1,000	-124.72637	13.977	0.692	13.386	-3.991
A.A.C.Meq.V	CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O	"\n RDKit 3D\n\n 67 67 0 0 0 0 0 0 0 0999 V2000\n -2.5589 3.7357 -2.0278(...TRUNCATED)	2,690	985	-105.55822	46.182	0.7	10.943	-3.263
A.A.C.N	C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O	"\n RDKit 3D\n\n 45 45 0 0 0 0 0 0 0 0999 V2000\n -0.2735 -3.3351 -1.5254(...TRUNCATED)	662	258	-76.87911	24.973	0.588	9.092	-2.711
A.A.C.S.F	C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O	"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 4.2574 -2.7748 0.8460(...TRUNCATED)	1,274	590	-102.1777	30.076	0.722	10.05	-2.996

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Dataset Card for CREMP

Conformer-rotamer ensembles of macrocyclic peptides.

Dataset Details

Dataset Description

CREMP: A resource generated for the rapid development and evaluation of machine learning models for macrocyclic peptides. CREMP contains 36,198 unique macrocyclic peptides and their high-quality structural ensembles generated using the Conformer-Rotamer Ensemble Sampling Tool (CREST). Altogether, this dataset contains nearly 31.3 million unique macrocycle geometries, each annotated with energies derived from semi-empirical tight-binding DFT calculations.

Curated by: Colin Grambow, Hayley Weir, Kangway Chuang
Funded by: Genentech
License: Creative Commons Attribution 4.0 International

Dataset Sources

Repository: Zenodo
Paper: CREMP: Conformer-rotamer ensembles of macrocyclic peptides for machine learning
Code: github.com/Genentech/cremp

Dataset Structure

Each row contains the macrocyclic peptide sequence (which is cyclic, so "C.R.E.M.P" and "R.E.M.P.C" correspond to the same peptide), its SMILES, as well as metadata from the CREST simulation used to generate the conformer ensemble. The conformers are stored in the "sdf" column, which contains SDF format strings with all of the conformers for a given sequence.

The train, val, and test splits were created by splitting randomly based on sequence in 95/5/5 ratios.

Citation

@article{grambow2024cremp,
    title = {{CREMP: Conformer-rotamer ensembles of macrocyclic peptides for machine learning}},
    author = {Grambow, Colin A. and Weir, Hayley and Cunningham, Christian N. and Biancalani, Tommaso and Chuang, Kangway V.},
    year = {2024},
    journal = {Scientific Data},
    doi = {10.1038/s41597-024-03698-y},
    pages = {859},
    number = {1},
    volume = {11}
}

Downloads last month: 175

Size of the auto-converted Parquet files (First 5GB per split):

4.37 GB

Number of rows (First 5GB per split):

3,000

Estimated number of rows:

46,362