HMDB0116286 RDKit 3D CDP-DG(i-19:0/i-15:0) 151152 0 0 0 0 0 0 0 0999 V2000 4.3991 -5.5108 -1.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 -6.4960 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9359 -7.3703 -2.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0837 -5.8264 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7790 -4.9183 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0242 -3.6935 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 -3.5200 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -4.0343 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 -5.4409 2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9582 -6.3554 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5321 -5.8717 0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1721 -6.7509 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 -8.1547 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -8.4614 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 -8.4046 1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 -7.2463 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1257 -6.0060 1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1843 -4.9462 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9433 -3.7016 2.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 -3.4947 2.6334 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9025 -2.7427 2.3616 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6278 -1.5461 3.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 -0.5794 2.3607 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5816 0.1443 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8836 1.2628 0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7078 2.1463 -0.3281 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.2383 1.2666 -1.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0216 2.9317 0.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6649 3.2779 -1.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 3.6536 -0.0533 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.3235 2.7219 1.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 3.3762 -0.9676 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 5.2631 0.4563 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5461 5.9828 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 7.4317 -0.0164 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9803 7.6435 1.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 8.0576 1.1389 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2317 7.1654 1.8196 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 6.2223 2.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 5.3359 3.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 5.4391 3.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7735 4.5469 3.8254 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3563 6.3995 2.3198 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5523 7.2612 1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 8.1191 0.9166 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6681 8.2609 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 9.4382 -0.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 8.2960 -0.9373 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7177 7.8584 -2.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -1.0181 1.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3349 -0.5147 2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2678 0.4069 3.0948 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 -1.0045 1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2871 -1.8147 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 -0.9823 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 -1.8200 -1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 -1.0688 -2.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 0.1533 -3.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 0.8063 -4.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4575 2.0269 -5.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 1.6839 -5.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 2.9089 -6.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 3.9554 -5.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8919 3.6492 -4.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 4.9035 -3.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 2.5180 -3.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -5.4868 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8352 -4.4696 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5617 -5.7066 -3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 -7.2617 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1914 -8.3203 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2053 -7.5671 -2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8005 -6.8150 -2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6887 -6.7003 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9397 -5.3409 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8510 -4.5679 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -5.5466 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5091 -3.0031 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2884 -3.0677 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 -2.3564 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 -3.6564 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -3.6265 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 -3.4900 2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -5.9814 2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7654 -5.4896 2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 -6.4128 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 -7.3670 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 -5.8080 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 -4.8644 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3726 -6.7336 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -6.3161 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 -8.6621 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7578 -8.7224 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7857 -9.4904 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -7.7808 2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9461 -8.9047 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 -9.2462 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4768 -7.5186 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 -7.0698 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 -5.5126 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1616 -6.1480 2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1898 -5.3645 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1139 -4.8248 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1922 -1.8148 4.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6230 -1.0968 3.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5168 0.2680 3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4879 0.5154 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8915 -0.5334 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7462 3.7948 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 2.6743 -0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0242 5.9632 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 5.5450 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 7.7520 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 9.0767 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 6.1312 2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 4.5696 3.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 4.9482 4.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8138 3.5330 3.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 7.3543 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 10.1451 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 9.3508 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5368 8.1548 -2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -0.1803 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -1.6797 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 -2.6413 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 -2.1026 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 -0.1103 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9683 -0.6361 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 -2.7299 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2596 -2.1934 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8975 -0.6795 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2759 -1.7264 -3.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 0.8473 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2247 -0.1660 -3.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2149 0.0580 -5.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 1.0507 -4.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 2.8476 -4.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 2.3742 -5.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 1.0847 -5.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 0.9807 -6.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 3.3230 -7.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 2.5582 -6.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 4.8368 -5.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 4.3895 -4.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 3.5485 -4.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 5.7986 -4.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 4.9601 -2.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 4.7244 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2363 1.5699 -3.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 2.7920 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 2.3496 -3.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 26 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 30 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 2 0 40 41 1 0 41 42 1 0 41 43 2 0 43 44 1 0 44 45 2 0 37 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 23 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 64 66 1 0 48 35 1 0 44 38 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 0 17101 1 0 18102 1 0 18103 1 0 22104 1 0 22105 1 0 23106 1 1 24107 1 0 24108 1 0 28109 1 0 32110 1 0 34111 1 0 34112 1 0 35113 1 1 37114 1 1 39115 1 0 40116 1 0 42117 1 0 42118 1 0 46119 1 0 47120 1 0 48121 1 6 49122 1 0 53123 1 0 53124 1 0 54125 1 0 54126 1 0 55127 1 0 55128 1 0 56129 1 0 56130 1 0 57131 1 0 57132 1 0 58133 1 0 58134 1 0 59135 1 0 59136 1 0 60137 1 0 60138 1 0 61139 1 0 61140 1 0 62141 1 0 62142 1 0 63143 1 0 63144 1 0 64145 1 0 65146 1 0 65147 1 0 65148 1 0 66149 1 0 66150 1 0 66151 1 0 M END