HMDB0015317 RDKit 3D Pergolide 48 51 0 0 0 0 0 0 0 0999 V2000 3.5570 -2.7511 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 -3.2492 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 -2.2874 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 -1.2202 0.1898 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 -0.2558 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 1.1180 -0.1981 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4434 2.0900 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 3.8002 0.2252 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 3.9919 -1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 1.5609 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6291 0.4757 -0.6949 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0581 0.8384 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 2.1445 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8998 2.3310 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8071 1.2959 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3318 -0.0005 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8730 -1.2225 -0.2226 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 -2.1609 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 -1.5184 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 -0.1788 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 -1.8934 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4032 -0.8267 0.0408 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6731 -1.9107 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0273 -2.6182 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1823 -3.5800 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 -4.0006 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 -3.8549 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 -1.8681 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1216 -2.9002 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 -0.6062 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 -0.1415 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.2423 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4985 1.7710 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 1.9664 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 3.3398 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 3.5795 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1328 5.0282 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 2.3771 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 2.0601 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4686 0.3073 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8131 2.9378 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2332 3.3492 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8596 1.5029 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8662 -1.4615 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 -3.2247 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 -1.7587 -1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -2.9003 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 -0.7178 1.0573 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 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 22 4 1 0 22 11 1 0 20 12 1 0 20 16 2 0 1 23 1 0 1 24 1 0 1 25 1 0 2 26 1 0 2 27 1 0 3 28 1 0 3 29 1 0 5 30 1 0 5 31 1 0 6 32 1 6 7 33 1 0 7 34 1 0 9 35 1 0 9 36 1 0 9 37 1 0 10 38 1 0 10 39 1 0 11 40 1 6 13 41 1 0 14 42 1 0 15 43 1 0 17 44 1 0 18 45 1 0 21 46 1 0 21 47 1 0 22 48 1 1 M END