HMDB0070839 RDKit 3D TG(i-24:0/20:0/10:0) 173172 0 0 0 0 0 0 0 0999 V2000 4.4887 4.4873 -6.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 4.2092 -5.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8608 2.9415 -5.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 1.7349 -5.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8613 0.4846 -5.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 -0.7595 -6.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 -0.9774 -5.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2009 -2.2589 -5.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 -2.3672 -4.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 -3.6227 -4.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2363 -3.5815 -3.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7282 -4.7212 -3.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 -4.9277 -4.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 -3.9184 -5.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5992 -3.3010 -4.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6871 -4.1256 -3.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4059 -5.1015 -2.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8731 -4.4624 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 -5.5677 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 -4.8951 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 -4.8364 0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7479 -4.3405 1.7289 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0148 -3.6883 2.8214 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5470 -4.2553 4.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -3.7582 5.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 -3.8446 5.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 -4.3990 4.9326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -3.2586 6.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 -3.5358 7.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -3.0661 8.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 -1.6536 8.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -0.7188 8.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 -0.8785 10.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8853 -2.0883 10.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 -2.0569 11.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6638 -3.3104 11.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2768 -2.1904 2.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 -1.4344 3.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 -0.0522 3.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 0.4522 2.7447 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6635 0.8349 4.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 0.2077 4.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.2756 3.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 -0.8300 3.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 -1.4807 2.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3528 -0.9615 1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 -0.2648 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 1.1541 0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 1.4921 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 2.9017 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3212 3.9337 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 5.3083 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 5.5556 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1034 6.9609 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6095 7.1899 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8163 6.2824 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5274 6.5573 -2.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 6.3015 -3.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 4.8514 -3.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5675 3.9698 -4.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 2.5393 -4.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 1.9488 -3.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5146 1.7479 -4.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8893 5.4373 -6.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 4.6413 -7.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 3.6986 -7.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6450 5.0737 -5.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1712 4.1093 -4.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 2.8232 -4.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7274 3.0942 -6.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1034 1.6909 -5.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7408 1.8894 -6.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3129 0.3702 -4.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7307 0.5805 -6.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8372 -1.6118 -5.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -0.7223 -7.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2432 -0.1415 -5.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3594 -1.0169 -4.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -2.2148 -6.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 -3.1103 -5.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 -1.4857 -4.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 -2.4338 -3.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 -3.5546 -5.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -4.4699 -4.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8275 -3.4839 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2841 -2.5838 -3.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 -4.7851 -2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 -5.6470 -3.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 -5.2247 -5.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 -5.9181 -4.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0005 -4.2907 -6.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8448 -3.0931 -5.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 -2.5200 -3.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1264 -2.5956 -5.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5820 -3.5312 -3.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1049 -4.7369 -4.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4348 -5.4938 -2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 -6.0111 -3.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6682 -3.8369 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0086 -3.8372 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5510 -6.0718 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 -6.3158 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 -3.8240 2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4074 -5.3794 4.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6842 -4.1736 4.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6042 -2.2399 6.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9031 -3.7912 7.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 -3.2679 6.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 -4.6770 7.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 -3.4392 8.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6262 -3.7464 9.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 -1.1848 7.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 -1.5361 9.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 0.3288 9.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 -0.4614 7.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 -0.0040 9.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.6791 11.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 -2.0575 9.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 -3.0558 9.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 -2.1175 12.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4446 -1.1530 11.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1574 -4.1584 10.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 -3.0986 10.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9762 -3.5696 12.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3531 -2.0221 2.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0783 -1.9057 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 1.1545 5.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 1.7903 3.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2604 0.9203 5.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 -0.6718 5.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -1.1361 2.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 0.5301 2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 -0.0230 4.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 -1.5823 4.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3435 -2.1547 3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -2.4036 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9861 -1.8608 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 -0.3518 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 -0.9189 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 -0.3733 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 1.3897 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 1.7816 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 0.7449 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 1.3665 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7583 3.0892 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 3.0172 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 3.8666 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8168 3.8942 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 5.4574 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 6.1044 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 4.8354 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 5.5416 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 7.7037 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 7.1620 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 7.1140 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 8.2357 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 5.2166 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 6.4659 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 5.9436 -2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 7.6201 -2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 6.5586 -4.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 6.9222 -3.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 4.7919 -4.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 4.4512 -3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1586 4.0133 -3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 4.2996 -4.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6405 2.3802 -5.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 0.8845 -2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 2.4493 -2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 1.8778 -3.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 2.3993 -4.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3258 0.8814 -5.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8288 1.3757 -3.3217 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 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 2 0 20 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 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 23 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 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 50 51 1 0 51 52 1 0 52 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 61 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 23103 1 6 24104 1 0 24105 1 0 28106 1 0 28107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 41127 1 0 41128 1 0 42129 1 0 42130 1 0 43131 1 0 43132 1 0 44133 1 0 44134 1 0 45135 1 0 45136 1 0 46137 1 0 46138 1 0 47139 1 0 47140 1 0 48141 1 0 48142 1 0 49143 1 0 49144 1 0 50145 1 0 50146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END