HMDB0068053 RDKit 3D TG(i-22:0/13:0/i-16:0) 164163 0 0 0 0 0 0 0 0999 V2000 2.9328 -2.2808 -2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9266 -1.4443 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 -1.7362 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 -1.4537 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 -1.7126 2.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -1.4210 2.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2027 -1.7300 4.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0799 -1.5327 4.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 -0.0988 4.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 -0.0117 5.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 1.3303 5.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 2.0317 4.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 1.2921 3.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0544 1.3612 2.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9470 0.5651 4.6174 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9709 -0.1261 4.0332 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2124 -1.5441 4.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0405 -2.2372 3.8788 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8046 -3.5595 3.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7238 -4.3276 4.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 -4.1341 3.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 -4.2909 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6733 -3.0383 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 -2.0445 1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 -0.8337 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 0.2360 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 1.4418 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 2.5359 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 2.1087 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3415 3.3228 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7995 2.9591 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 4.1712 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 3.9389 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6093 2.8727 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1087 2.6982 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6222 1.6636 1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1174 1.4066 1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4441 0.9105 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7034 -0.3953 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1270 -1.4254 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0975 -0.8358 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2332 0.7514 4.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0773 1.8502 3.1956 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2273 1.5403 1.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5363 0.3333 1.5757 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0463 2.5227 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0161 2.2155 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7578 3.0421 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3669 2.6817 -2.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3672 1.2147 -2.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 0.7015 -3.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1930 -0.7935 -3.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0016 -1.4636 -3.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5588 -0.9442 -5.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3528 -1.7508 -5.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 -1.3108 -6.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 -2.1207 -7.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1987 -1.6412 -8.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 -2.4743 -9.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 -0.1938 -8.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 -2.6389 -3.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 -1.7253 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 -3.1163 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9347 -1.6181 -1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 -0.3361 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 -1.0896 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 -2.7800 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 -0.3706 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 -2.0182 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 -2.8235 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 -1.1970 2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -0.3958 2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 -2.1000 2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 -2.7970 4.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 -1.1589 4.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 -2.1609 4.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 -1.8519 6.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 0.6063 5.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 0.1646 3.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 -0.3414 6.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 -0.7629 5.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 1.9788 6.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3159 1.2131 6.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 2.3710 3.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4018 2.9814 5.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7607 -0.0166 2.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0215 -1.8983 3.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5765 -1.8188 5.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6432 -3.5510 3.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 -5.1532 3.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 -4.9355 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 -4.9113 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 -3.3390 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 -2.5648 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 -2.5150 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 -1.6953 2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 -1.1623 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8040 -0.4436 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 0.5209 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7798 -0.2581 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 1.1975 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9811 1.8578 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 3.4316 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 2.8455 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 1.2521 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 1.8668 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 4.1057 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 3.7094 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 2.0718 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 2.6882 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 4.5392 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 4.9889 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4207 3.7556 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 4.8946 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5249 3.2347 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0681 1.9306 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6016 3.6570 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2016 2.3848 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 0.7194 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4816 2.0346 2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4896 0.6850 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6462 2.3492 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0827 1.6508 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5267 0.8037 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6393 -0.1588 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8954 -2.4213 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2032 -1.2591 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5068 -1.2379 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2004 -0.9542 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7866 -0.1165 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6481 -1.8174 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3553 1.1926 5.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1242 0.2112 3.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0134 2.4600 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2919 3.5711 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0235 2.5626 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1492 1.1604 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7987 4.1148 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4782 2.8096 -2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5514 2.9251 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2570 3.2381 -3.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2335 0.9313 -3.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5232 0.6102 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8693 1.1688 -4.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 0.9020 -2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0490 -1.0081 -3.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4722 -1.3152 -2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 -1.5529 -3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2952 -2.5412 -4.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.1525 -5.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3152 0.1188 -5.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5527 -1.7966 -4.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6963 -2.8156 -5.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6567 -1.4585 -7.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 -0.2355 -6.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 -2.1425 -6.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 -3.1669 -7.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 -1.7396 -9.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 -2.0628 -10.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 -2.3914 -8.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7395 -3.5589 -9.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 -0.0803 -7.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 0.5040 -8.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0006 -0.0383 -9.4839 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 2 0 13 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 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 39 41 1 0 16 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 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 58 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 16 86 1 6 17 87 1 0 17 88 1 0 21 89 1 0 21 90 1 0 22 91 1 0 22 92 1 0 23 93 1 0 23 94 1 0 24 95 1 0 24 96 1 0 25 97 1 0 25 98 1 0 26 99 1 0 26100 1 0 27101 1 0 27102 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 40126 1 0 40127 1 0 40128 1 0 41129 1 0 41130 1 0 41131 1 0 42132 1 0 42133 1 0 46134 1 0 46135 1 0 47136 1 0 47137 1 0 48138 1 0 48139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 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 59159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END