HMDB0056100 RDKit 3D DG(22:0/0:0/20:3n6) 132131 0 0 0 0 0 0 0 0999 V2000 6.9813 -2.9515 -3.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9538 -2.3627 -2.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3039 -2.0759 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7872 -3.3824 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1136 -3.2301 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0019 -2.6905 2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7953 -1.5752 2.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6209 -0.7095 2.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0085 0.6671 2.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7322 1.7274 2.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 1.7355 4.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 2.5651 4.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 2.2015 4.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 0.8236 4.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 0.3973 4.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 0.5695 2.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2311 0.1105 1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 0.7988 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2498 0.4697 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 0.8750 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3548 1.4143 -0.9545 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 0.6662 -2.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2137 1.0250 -3.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 0.2135 -3.6452 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3412 -1.1241 -3.7293 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 0.5642 -4.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 1.8675 -4.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 2.3569 -3.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 1.5347 -3.0655 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 3.7188 -3.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 4.6216 -3.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6757 5.9911 -2.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1187 5.9538 -2.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 5.3673 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5241 5.2732 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4499 4.3885 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9660 2.9817 -1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8287 2.2921 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3068 0.8949 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1165 0.0816 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3410 -0.1832 1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4138 -0.8976 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1815 -2.1960 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7735 -3.3858 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4596 -3.2955 1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1202 -4.6016 2.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0046 -5.7771 1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 -7.1045 2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 -7.2422 3.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 -6.4295 4.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9460 -2.7416 -2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1766 -2.6410 -4.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1022 -4.0622 -3.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8080 -3.0418 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3144 -1.3890 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5054 -1.3457 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1068 -1.7419 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6300 -4.0961 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0721 -3.7817 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 -4.3140 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 -2.8029 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9077 -3.2560 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -1.2329 3.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0884 -1.1140 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9009 -0.7601 3.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5511 0.7431 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 2.6863 2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8200 2.2276 4.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9360 0.6969 4.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 3.6692 4.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8858 2.9963 4.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0839 0.0802 4.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 0.7243 5.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 0.7976 4.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -0.7484 4.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2607 1.6833 2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 0.1252 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 0.2115 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3915 -1.0162 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1597 0.6232 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 1.9221 1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 1.0699 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 -0.6059 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 0.8339 -4.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 2.1076 -3.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 0.4034 -2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 -1.7254 -3.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 0.3982 -5.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 -0.1576 -4.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9003 3.7330 -3.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 4.1028 -5.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 4.1442 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 4.7456 -3.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 6.3946 -3.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 6.6517 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3867 7.0391 -2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7483 5.4541 -3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 4.4332 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 6.1129 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 6.2928 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5004 4.9483 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7099 4.7605 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4130 4.3569 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7973 2.4014 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0852 2.8141 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1138 2.8081 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8474 2.1997 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 1.0460 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9236 0.3686 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5466 -0.8281 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 0.6681 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7808 0.8869 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1214 -0.4705 2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2404 -1.0659 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9466 -0.1685 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1679 -2.4606 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4350 -2.1350 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6512 -4.2152 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5791 -3.7063 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 -3.1788 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3621 -2.4924 2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9040 -4.7084 3.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 -4.3872 3.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9248 -5.8695 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 -5.6156 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 -7.8351 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6349 -7.4650 3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 -8.3217 3.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 -7.0478 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 -6.0521 4.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 -7.1172 5.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 -5.6566 4.3775 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 15 75 1 0 16 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 19 82 1 0 19 83 1 0 23 84 1 0 23 85 1 0 24 86 1 1 25 87 1 0 26 88 1 0 26 89 1 0 30 90 1 0 30 91 1 0 31 92 1 0 31 93 1 0 32 94 1 0 32 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 49128 1 0 49129 1 0 50130 1 0 50131 1 0 50132 1 0 M END