HMDB0109592 RDKit 3D TG(19:0/8:0/i-24:0) 164163 0 0 0 0 0 0 0 0999 V2000 3.7804 4.3218 5.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 5.7354 4.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5091 5.8481 3.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6114 7.3103 2.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 7.6144 1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 7.0294 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 7.5623 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9295 7.0489 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 7.4870 -1.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 7.1961 -3.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 7.6670 -3.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 7.1387 -2.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 5.6491 -3.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 5.1831 -2.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 3.6894 -2.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 3.1715 -1.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7634 1.7152 -2.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8454 1.4220 -3.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9321 -0.0996 -3.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0307 -0.6536 -4.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 -0.8339 -3.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6635 -2.2405 -3.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 -2.4975 -3.5901 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8619 -3.8317 -3.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 -3.5952 -2.3301 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 -2.8208 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 -2.4271 -0.7768 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5724 -2.4311 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0873 -1.5157 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 -0.8805 1.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 -0.0591 2.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 0.7112 3.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 -0.0530 4.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -1.2181 5.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 -1.8769 5.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9558 -3.1213 6.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -4.2188 5.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 -5.5038 6.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 -6.5517 5.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 -6.1827 4.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 -7.2523 3.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -8.6059 3.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 -8.8090 4.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -8.5675 3.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0990 -8.8222 3.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2874 -8.6941 2.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3622 -7.3148 2.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5975 -7.2823 1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8563 -7.5321 2.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6612 -5.9550 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -2.0266 -4.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -0.8955 -4.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -0.2426 -3.4616 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 -0.4705 -5.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 0.1724 -6.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 1.3902 -6.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 1.9386 -7.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8433 3.1557 -7.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5587 3.6502 -8.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4021 4.8690 -8.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 3.6025 4.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 3.9415 4.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 4.1969 6.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 6.2722 4.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 6.2828 5.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 5.3755 3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 5.2692 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3328 7.7550 3.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6241 7.8097 2.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1373 7.1296 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2624 8.6892 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7743 7.3123 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 5.9230 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4322 7.2796 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 8.6730 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9508 7.5463 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 5.9522 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 7.0433 -2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6769 8.6040 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9406 6.0775 -3.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 7.6258 -4.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 7.6485 -4.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 8.7961 -3.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 7.4278 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6234 7.6088 -3.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 5.3839 -4.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0343 5.1425 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0786 5.2728 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0457 5.7653 -2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 3.1535 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 3.5700 -3.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 3.7556 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 3.2926 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7371 1.3637 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9435 1.1516 -1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 1.7620 -4.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7658 1.8585 -4.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2763 -2.7533 -3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 -2.6412 -4.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 -1.7447 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 -4.2329 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 -4.5611 -3.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 -3.3730 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -2.0263 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 -2.1230 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4282 -0.7216 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 -0.2255 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7597 -1.6032 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 -0.7362 3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 0.6535 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6979 1.5145 2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 1.2716 4.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 0.6491 5.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 -0.4147 3.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 -1.8756 4.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -0.7474 5.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2966 -2.1139 5.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 -1.1136 6.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -3.4932 7.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 -2.9229 7.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 -4.4474 4.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 -3.7981 4.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 -5.3129 6.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -5.8153 7.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 -6.6390 4.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8906 -7.5695 5.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 -5.2671 3.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 -5.9631 4.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0263 -7.2432 2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 -6.9474 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 -9.3622 2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 -8.9588 4.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8866 -8.2266 5.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 -9.8751 4.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7912 -7.5482 2.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 -9.2502 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0675 -9.8721 4.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -8.1016 4.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2353 -8.8464 3.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3027 -9.4875 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4858 -7.0973 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4914 -6.5605 3.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4913 -8.1001 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6842 -7.0568 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8240 -6.9399 3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0888 -8.5814 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1620 -5.2315 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6352 -5.6155 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2285 -6.1079 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0716 0.2538 -5.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 -1.3961 -6.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 0.5103 -7.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -0.5185 -7.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0593 1.0454 -5.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 2.1339 -5.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7338 1.1464 -7.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 2.1447 -8.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 2.8528 -6.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 3.9827 -6.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 3.8283 -9.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 2.8245 -8.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 4.9909 -7.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3708 4.7962 -8.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8377 5.7668 -8.5123 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 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 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 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 23 51 1 0 51 52 1 0 52 53 2 0 52 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 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 10 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 15 90 1 0 15 91 1 0 16 92 1 0 16 93 1 0 17 94 1 0 17 95 1 0 18 96 1 0 18 97 1 0 22 98 1 0 22 99 1 0 23100 1 1 24101 1 0 24102 1 0 28103 1 0 28104 1 0 29105 1 0 29106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 39125 1 0 39126 1 0 40127 1 0 40128 1 0 41129 1 0 41130 1 0 42131 1 0 42132 1 0 43133 1 0 43134 1 0 44135 1 0 44136 1 0 45137 1 0 45138 1 0 46139 1 0 46140 1 0 47141 1 0 47142 1 0 48143 1 0 49144 1 0 49145 1 0 49146 1 0 50147 1 0 50148 1 0 50149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 58158 1 0 58159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END