HMDB0115934 RDKit 3D PA(i-24:0/a-15:0) 134133 0 0 0 0 0 0 0 0999 V2000 15.8472 -0.9586 -2.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2872 -0.5977 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1218 0.8405 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7176 0.9829 1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6909 1.2539 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7821 1.1247 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4219 1.6534 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3862 1.6583 -1.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0762 0.3613 -2.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6243 -0.7307 -1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4242 -0.4734 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2066 -0.1699 -1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0079 0.0667 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 0.3688 -1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 0.5542 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8679 0.4696 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 0.8218 -1.1583 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 0.9663 -0.1093 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2209 0.0397 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0999 0.7753 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 -0.4566 1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 -0.9911 1.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -0.4874 3.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -1.4929 3.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9901 -1.1060 2.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -2.1434 2.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3145 -1.7866 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3818 -2.8558 1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7670 -3.1375 3.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2579 -2.1812 4.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4776 -1.3875 3.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8060 -0.3727 3.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9757 -0.6191 1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0373 -1.6524 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2039 -1.7902 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2226 -2.8019 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5856 -2.7385 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5925 -1.7404 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6085 -0.3391 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6458 0.6314 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7126 0.6727 -2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7297 1.6781 -2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7872 1.7334 -4.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8206 2.7383 -4.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1893 2.0488 -4.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 2.4296 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 2.6349 0.8277 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 4.2113 0.8183 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.8558 4.2650 -0.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 5.3119 0.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1418 4.6776 2.3435 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0276 -1.6976 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6371 -0.1033 -2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7021 -1.5156 -2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7589 -1.2476 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3692 -0.8675 -0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6890 1.5378 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8264 0.9885 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3387 1.9064 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3656 0.1155 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3118 0.6451 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6705 2.3053 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1176 1.6749 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6699 0.0399 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1631 1.1168 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6180 2.7054 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7591 2.3504 -2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4783 2.1859 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3153 0.5583 -3.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0015 0.0449 -3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4407 -1.1255 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3793 -1.6135 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5588 0.3252 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1772 -1.3834 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9927 -1.0282 -2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3624 0.7208 -2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8442 -0.8529 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2238 0.9216 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5907 -0.4242 -2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 1.3140 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 0.8455 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 0.3273 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 -0.9968 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2131 0.5465 3.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 -0.6053 4.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 -2.5149 2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 -1.5495 4.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3873 -0.1175 2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6161 -1.0163 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6348 -3.1061 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 -2.3342 3.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9976 -1.8257 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6658 -0.7684 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8223 -3.8029 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1519 -2.7364 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5765 -3.9660 3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9315 -3.7942 3.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3844 -1.5297 4.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4095 -2.8188 5.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5816 -0.8405 5.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3633 -2.1218 4.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7647 0.1968 3.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0472 0.4766 3.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0889 -0.6936 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4656 0.3560 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7498 -2.6589 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9817 -1.2941 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1956 -2.2864 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1846 -0.8670 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7900 -3.8501 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2656 -2.8101 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0768 -3.7751 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5834 -2.9348 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8390 -1.7956 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5842 -2.1796 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6482 0.1118 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5633 -0.1867 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0613 1.6762 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6465 0.5953 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5328 -0.3305 -2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7549 0.9982 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9701 2.6942 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6846 1.4306 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5219 0.7084 -4.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7354 3.6150 -3.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8320 2.2735 -4.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1996 3.1260 -5.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7270 2.5630 -3.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1656 2.6946 -5.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7058 1.1086 -4.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 3.0403 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 2.6948 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 5.1076 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1978 4.0391 3.0415 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 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 43 45 1 0 18 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 48 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 18 81 1 1 19 82 1 0 19 83 1 0 23 84 1 0 23 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 37112 1 0 37113 1 0 38114 1 0 38115 1 0 39116 1 0 39117 1 0 40118 1 0 40119 1 0 41120 1 0 41121 1 0 42122 1 0 42123 1 0 43124 1 0 44125 1 0 44126 1 0 44127 1 0 45128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 50133 1 0 51134 1 0 M END