HMDB0094616 RDKit 3D DG(a-25:0/i-18:0/0:0) 141140 0 0 0 0 0 0 0 0999 V2000 -18.1646 1.1561 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5181 0.3372 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5240 -0.6621 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0782 -1.6806 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2768 -0.0506 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5407 0.8088 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2867 1.4093 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3628 0.3320 -0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1210 0.8723 -1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3028 1.7299 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9093 0.9955 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1268 -0.2282 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7173 -0.2453 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4112 0.2259 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0728 0.0370 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8944 0.6411 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4775 0.2821 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1112 0.9423 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7873 0.5228 2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 -0.9493 2.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6218 -1.5829 1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -3.0465 1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7831 -3.9405 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -3.8364 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 -2.6016 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 -1.7973 -0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 -2.3289 0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 -1.2272 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 -1.1134 -0.8309 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9458 -2.4169 -1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2314 -2.8457 -1.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 -0.0577 -1.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 1.0990 -1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9683 1.2670 -2.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1233 2.1816 -2.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 2.2676 -1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6683 2.4681 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2499 1.4514 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 0.1300 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4460 0.3745 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1688 -0.9098 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5880 -0.9261 1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5929 -0.1456 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5533 1.3216 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6449 1.9431 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9856 1.4207 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0866 2.0459 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4174 1.5812 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7358 0.1388 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5780 -0.3174 -1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0371 -0.7996 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2770 0.9605 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7515 1.0199 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0969 2.2536 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0667 0.9792 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3158 -0.2463 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1665 -1.2248 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1159 -1.9352 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4684 -2.6011 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1384 -1.3296 -2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5327 0.4380 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6243 -0.9325 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1721 1.6567 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2081 0.2301 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6049 2.0471 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8224 2.0422 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1124 -0.3746 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8321 -0.3317 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4349 1.5723 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5152 0.0908 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0177 2.5450 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5170 2.2403 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2976 1.7516 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8215 0.8788 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0717 -0.6178 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7012 -1.0795 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2837 -1.2915 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1540 0.3450 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1656 -0.1291 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5839 1.3655 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8841 -1.1043 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1762 0.3615 -2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9406 1.7905 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0072 0.4401 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1634 0.7456 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4014 -0.8137 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2881 2.0148 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3326 0.6295 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 0.9840 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5826 0.9312 2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -1.1327 3.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6575 -1.4760 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6721 -1.1731 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 -1.2878 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -3.3986 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 -3.2763 2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 -3.8476 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 -5.0375 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 -4.6887 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 -3.9333 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3220 -1.3135 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -0.2532 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 -0.8185 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 -2.3829 -2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2413 -3.2365 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2659 -3.3170 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5561 3.1637 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1847 2.2059 -3.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0062 3.0984 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0241 1.3213 -1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0941 3.4156 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7427 2.7805 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5660 1.8821 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 1.4119 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5280 -0.5317 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -0.3495 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7208 0.9658 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5380 0.8643 1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0408 -1.3218 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 -1.6855 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9083 -2.0402 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7919 -0.7378 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5972 -0.4548 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7327 -0.5305 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8024 1.6126 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6525 1.8567 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6072 3.0538 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4720 1.6384 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9566 0.3199 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1004 1.5048 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9552 3.1579 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8688 1.8839 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6309 1.9852 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1735 2.1263 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8474 0.0673 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3066 -1.1353 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8037 0.5069 -2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5268 -0.6711 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5722 -0.3437 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3559 -1.5257 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8174 -1.4978 1.0668 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 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 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 29 32 1 0 32 33 1 0 33 34 2 0 33 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 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 19 89 1 0 19 90 1 0 20 91 1 0 20 92 1 0 21 93 1 0 21 94 1 0 22 95 1 0 22 96 1 0 23 97 1 0 23 98 1 0 24 99 1 0 24100 1 0 28101 1 0 28102 1 0 29103 1 6 30104 1 0 30105 1 0 31106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 50136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 51141 1 0 M END