HMDB0069044 RDKit 3D TG(i-22:0/i-20:0/i-18:0) 191190 0 0 0 0 0 0 0 0999 V2000 5.4689 2.6759 -4.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4788 1.1724 -4.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4034 0.6372 -3.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4551 0.5430 -5.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0386 0.8737 -5.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0765 0.1724 -6.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 -1.3329 -6.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 -1.8664 -5.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 -1.6571 -4.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -2.2137 -3.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7879 -2.1604 -2.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 -2.9841 -3.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1332 -3.1059 -2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 -3.6993 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 -5.0151 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4895 -5.6535 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -6.9026 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 -6.7854 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 -6.0988 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -4.7175 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 -4.0530 2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 -3.7889 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3384 -4.7149 1.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0157 -2.4917 1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1474 -2.0510 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2959 -0.5901 0.5112 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0755 0.0651 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 1.3808 -0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8325 2.3994 -1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 2.1551 -1.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 3.6835 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 4.7205 -1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5861 5.2392 -1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 6.2790 -2.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 7.0368 -2.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 6.4764 -2.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8329 5.6705 -3.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2109 4.3541 -3.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8681 3.6610 -5.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3361 3.5211 -4.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7346 2.7322 -3.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2248 2.6955 -3.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 2.0312 -2.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7355 2.5529 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4818 2.8232 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5071 1.6955 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 4.1328 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4395 0.1197 1.7147 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3226 1.1592 1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9811 1.4136 0.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 1.9819 3.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 3.1363 3.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4159 2.9888 3.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 2.3779 2.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 2.3009 3.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 1.5070 4.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 0.1159 4.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -0.6247 6.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 -2.0187 5.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 -2.8812 7.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 -3.3058 7.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 -4.1156 7.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 -3.6800 6.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 -2.5660 7.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6572 -2.2707 5.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 -1.8302 4.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 -1.5482 3.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 -1.1003 2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 -0.4691 4.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7145 3.0278 -3.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 3.0486 -5.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2799 3.1293 -5.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4765 0.8582 -5.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6524 -0.2008 -3.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3775 0.1960 -3.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 1.4117 -2.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5830 -0.5551 -5.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6611 0.9382 -6.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 0.6607 -4.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 1.9589 -5.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 0.4298 -6.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 0.4751 -7.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 -1.7465 -7.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 -1.6432 -6.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 -2.9717 -5.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -1.4621 -4.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 -0.5710 -4.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -2.1883 -5.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 -3.2987 -3.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -1.7095 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -2.6463 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 -1.1450 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8438 -2.5545 -4.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3579 -4.0260 -3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 -3.7708 -3.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6608 -2.1048 -2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2086 -3.8296 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 -2.9966 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4016 -4.9513 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9789 -5.7415 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 -4.8676 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5778 -5.9693 0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 -7.5036 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 -7.5801 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2133 -7.8199 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 -6.2811 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -6.7771 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 -6.1292 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6131 -4.8771 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 -4.0772 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 -3.1389 2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 -4.7455 3.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 -2.5371 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -2.4588 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1202 -0.3025 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 0.0788 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8206 -0.4871 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 3.5005 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 4.1174 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5939 5.6581 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 4.3836 -3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8892 4.4078 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 5.8039 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 7.0556 -2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 5.8083 -3.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2022 7.7803 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 7.8112 -3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3964 5.9196 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 7.3442 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 5.5894 -3.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7482 6.3437 -4.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 3.6795 -3.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1582 4.4733 -4.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 2.6589 -5.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 4.2385 -5.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7142 2.9433 -5.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9094 4.4499 -4.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1588 3.1264 -2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 1.6861 -3.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5852 2.2292 -4.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5604 3.7888 -3.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4754 0.9338 -2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9619 1.8432 -2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4149 1.8900 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3543 3.5329 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8599 2.9307 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 2.0979 0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0016 1.4071 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 0.8546 0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 4.6419 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7037 4.0408 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 4.8393 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7146 2.3781 2.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8451 1.3494 3.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3933 3.8507 4.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 3.8403 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 4.0691 4.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 2.5746 4.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 3.1171 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5728 1.4439 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 1.8955 2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 3.3398 3.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 2.0199 5.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0674 1.4579 5.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 -0.5315 4.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 0.0821 4.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -0.5812 6.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 -0.0841 6.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 -2.5155 5.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 -1.8537 5.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 -2.5480 7.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 -3.8714 6.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0881 -2.3829 8.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9452 -3.8906 8.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -5.0665 7.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2335 -4.5922 8.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 -4.5612 6.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 -3.4761 5.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -2.9815 7.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1632 -1.6229 7.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 -3.1710 5.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3994 -1.5229 6.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 -1.0137 4.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5462 -2.7121 4.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 -2.4648 3.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6381 -1.5722 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 -0.0137 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -1.4943 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 0.1332 3.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8239 -0.9707 4.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 0.2340 4.8720 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 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 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 2 0 29 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 45 47 1 0 26 48 1 0 48 49 1 0 49 50 2 0 49 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 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 67 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 6 82 1 0 7 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 9 88 1 0 10 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 12 94 1 0 13 95 1 0 13 96 1 0 14 97 1 0 14 98 1 0 15 99 1 0 15100 1 0 16101 1 0 16102 1 0 17103 1 0 17104 1 0 18105 1 0 18106 1 0 19107 1 0 19108 1 0 20109 1 0 20110 1 0 21111 1 0 21112 1 0 25113 1 0 25114 1 0 26115 1 6 27116 1 0 27117 1 0 31118 1 0 31119 1 0 32120 1 0 32121 1 0 33122 1 0 33123 1 0 34124 1 0 34125 1 0 35126 1 0 35127 1 0 36128 1 0 36129 1 0 37130 1 0 37131 1 0 38132 1 0 38133 1 0 39134 1 0 39135 1 0 40136 1 0 40137 1 0 41138 1 0 41139 1 0 42140 1 0 42141 1 0 43142 1 0 43143 1 0 44144 1 0 44145 1 0 45146 1 0 46147 1 0 46148 1 0 46149 1 0 47150 1 0 47151 1 0 47152 1 0 51153 1 0 51154 1 0 52155 1 0 52156 1 0 53157 1 0 53158 1 0 54159 1 0 54160 1 0 55161 1 0 55162 1 0 56163 1 0 56164 1 0 57165 1 0 57166 1 0 58167 1 0 58168 1 0 59169 1 0 59170 1 0 60171 1 0 60172 1 0 61173 1 0 61174 1 0 62175 1 0 62176 1 0 63177 1 0 63178 1 0 64179 1 0 64180 1 0 65181 1 0 65182 1 0 66183 1 0 66184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 M END