HMDB0066666 RDKit 3D TG(a-21:0/a-21:0/22:0)[rac] 203202 0 0 0 0 0 0 0 0999 V2000 -1.8344 -5.0067 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 -3.7390 -1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8263 -3.1267 -1.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7002 -1.8728 -2.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9665 -2.1797 -4.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 -0.9337 -4.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 -1.4472 -6.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 -0.3046 -7.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 -0.3662 -8.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 -0.6632 -8.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6716 -1.8853 -8.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 -2.4069 -7.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 -1.4408 -6.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 -2.0555 -5.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 -2.5517 -4.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7794 -3.1586 -3.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5094 -2.1591 -2.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 -2.7945 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -3.4207 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 -4.0379 1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 -3.0582 2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1822 -1.9763 2.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 -1.8747 2.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -0.9475 3.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 0.0835 3.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4964 1.0605 4.6171 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5462 1.7181 3.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5809 0.8325 3.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5681 1.4351 2.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4734 2.6594 2.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6577 0.5984 1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5063 1.2436 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9774 1.5249 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7532 2.3448 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5906 2.5165 -2.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4019 3.2619 -2.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0496 2.6004 -2.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9701 3.5446 -2.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 2.9124 -2.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 3.9488 -3.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 3.5974 -3.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5384 4.8689 -3.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 4.8498 -3.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7302 4.3505 -2.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2125 4.5185 -2.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9080 3.9368 -3.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8197 2.4494 -3.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5846 1.9848 -5.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3619 1.6960 -2.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2811 0.2120 -2.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 0.3393 5.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 0.6270 7.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 1.5942 7.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 -0.0258 8.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -0.4268 8.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 -1.3725 7.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -1.5478 7.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 -2.4612 6.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 -2.6113 6.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 -3.0541 7.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 -3.1827 6.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4332 -1.9361 5.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9615 -0.8670 6.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3469 -0.1803 7.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1745 0.6778 7.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0472 1.9191 7.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 2.0076 5.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 1.4978 5.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 1.6989 3.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 1.0109 2.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8397 -0.4728 3.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 1.4241 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 0.7638 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 -4.6812 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9367 -5.6567 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6773 -5.5494 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 -4.0296 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9854 -3.0389 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 -3.8885 -2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4268 -2.9736 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1251 -1.1166 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 -1.5274 -2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5844 -2.9039 -4.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 -2.6706 -3.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 -0.6916 -5.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 -0.1072 -4.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 -2.2765 -6.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 -1.7482 -5.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 0.5792 -6.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0599 0.0732 -7.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 0.7033 -8.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -0.9635 -9.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 0.2658 -8.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9124 -0.5097 -10.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0555 -2.7362 -9.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 -1.9277 -9.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8737 -3.2272 -7.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3642 -2.9813 -6.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 -1.1760 -7.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 -0.5234 -6.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 -1.3528 -4.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9802 -2.9795 -5.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 -1.6661 -3.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 -3.2379 -4.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3606 -4.0577 -3.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 -3.4414 -2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8621 -1.3319 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 -1.7548 -2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4920 -1.9883 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 -3.5336 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 -4.2342 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 -2.6426 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5848 -4.5230 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2062 -4.8357 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 -3.6019 2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0040 -2.6495 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 0.5905 2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9159 -0.3341 4.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 1.8245 5.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 2.0598 2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 2.5907 4.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2850 0.2153 2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 -0.3496 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9674 2.2039 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4427 0.5964 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9429 0.5902 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8089 2.1128 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 3.3868 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8602 1.8845 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5188 3.0965 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7208 1.5259 -2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 4.2555 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4483 3.5842 -3.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0283 1.6446 -2.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9555 2.4717 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 4.4314 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 3.9557 -3.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 1.9609 -3.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4459 2.6202 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 4.7882 -2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 4.3516 -4.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1843 3.2594 -2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 2.7963 -3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 5.6867 -2.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 5.2378 -4.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 5.9087 -3.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 4.2244 -4.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3652 4.9111 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 3.2796 -2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6362 4.1504 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4420 5.6360 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0288 4.1538 -3.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6620 4.4154 -4.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7827 2.1020 -4.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3214 0.9263 -5.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2811 2.6184 -6.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6841 2.0503 -5.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4220 1.9734 -2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7756 1.9451 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3014 -0.2598 -3.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6038 -0.0791 -3.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9023 -0.2693 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 0.7629 9.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 -0.8756 8.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 0.5023 8.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2108 -0.8751 9.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0138 -0.8899 6.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 -2.3690 7.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 -0.5340 7.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0742 -1.9994 8.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 -2.1379 5.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 -3.4951 6.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 -3.3753 5.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 -1.6326 5.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 -4.0782 7.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 -2.4007 8.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6149 -3.5885 7.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7431 -3.9804 5.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7643 -1.5560 5.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3352 -2.2904 5.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9585 -1.3074 7.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4849 -0.1153 6.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 0.5022 8.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3253 -0.9350 8.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 1.0026 9.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 0.0976 7.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9110 2.6301 7.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1731 2.5332 7.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 3.1035 5.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 1.5564 5.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 2.2214 5.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1876 0.5206 5.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 1.5295 3.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 2.8170 3.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9523 1.3127 2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 -0.8345 3.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 -0.8604 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 -0.9163 3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4361 2.5260 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 1.0453 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -0.0136 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 1.5018 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 0.2371 -0.2355 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 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 46 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 26 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 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 68 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 2 78 1 0 3 79 1 0 3 80 1 0 4 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 6 86 1 0 7 87 1 0 7 88 1 0 8 89 1 0 8 90 1 0 9 91 1 0 9 92 1 0 10 93 1 0 10 94 1 0 11 95 1 0 11 96 1 0 12 97 1 0 12 98 1 0 13 99 1 0 13100 1 0 14101 1 0 14102 1 0 15103 1 0 15104 1 0 16105 1 0 16106 1 0 17107 1 0 17108 1 0 18109 1 0 18110 1 0 19111 1 0 19112 1 0 20113 1 0 20114 1 0 21115 1 0 21116 1 0 25117 1 0 25118 1 0 26119 1 1 27120 1 0 27121 1 0 31122 1 0 31123 1 0 32124 1 0 32125 1 0 33126 1 0 33127 1 0 34128 1 0 34129 1 0 35130 1 0 35131 1 0 36132 1 0 36133 1 0 37134 1 0 37135 1 0 38136 1 0 38137 1 0 39138 1 0 39139 1 0 40140 1 0 40141 1 0 41142 1 0 41143 1 0 42144 1 0 42145 1 0 43146 1 0 43147 1 0 44148 1 0 44149 1 0 45150 1 0 45151 1 0 46152 1 0 46153 1 0 47154 1 0 48155 1 0 48156 1 0 48157 1 0 49158 1 0 49159 1 0 50160 1 0 50161 1 0 50162 1 0 54163 1 0 54164 1 0 55165 1 0 55166 1 0 56167 1 0 56168 1 0 57169 1 0 57170 1 0 58171 1 0 58172 1 0 59173 1 0 59174 1 0 60175 1 0 60176 1 0 61177 1 0 61178 1 0 62179 1 0 62180 1 0 63181 1 0 63182 1 0 64183 1 0 64184 1 0 65185 1 0 65186 1 0 66187 1 0 66188 1 0 67189 1 0 67190 1 0 68191 1 0 68192 1 0 69193 1 0 69194 1 0 70195 1 0 71196 1 0 71197 1 0 71198 1 0 72199 1 0 72200 1 0 73201 1 0 73202 1 0 73203 1 0 M END