HMDB0068558 RDKit 3D TG(22:0/a-21:0/18:0)[rac] 194193 0 0 0 0 0 0 0 0999 V2000 -3.7456 -6.7451 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 -6.6099 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 -6.3899 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -6.2501 2.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 -6.0439 2.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5276 -4.7682 1.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 -4.6873 1.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 -3.4929 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 -3.4321 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 -4.6203 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2516 -5.0643 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4713 -4.3748 -1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 -3.1792 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 -1.7999 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2775 -1.5012 -2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7759 -0.2414 -2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4303 1.0370 -2.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4769 1.8869 -1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8606 1.5065 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 2.7476 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2115 2.4047 2.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9983 1.8252 3.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9507 0.7015 3.5503 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 2.6177 3.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6409 2.4518 3.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8071 3.6939 3.3230 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6442 3.6369 1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 4.7851 1.2746 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 4.8763 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 3.8825 -0.7171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 6.0642 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 6.2215 -2.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 5.3578 -3.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 3.9188 -3.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 3.4396 -4.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 1.9761 -4.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 1.6536 -5.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 0.2013 -5.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -0.7532 -4.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 -2.1793 -4.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -2.6586 -5.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 -2.6290 -5.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 -3.4917 -4.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 -4.9180 -4.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 -5.7452 -3.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 -7.1933 -3.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 -7.3367 -3.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6118 3.8382 4.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3848 4.9413 4.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 5.7740 4.7476 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6369 5.4067 5.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6946 4.6886 6.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 3.9553 5.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 2.7678 4.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0276 1.5634 5.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3424 0.4138 4.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 -0.8751 4.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 -1.9674 4.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 -2.2542 4.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 -3.2808 3.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2446 -2.7789 1.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1573 -1.5572 1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1956 -0.9516 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1836 0.2058 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2523 0.9452 -0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9046 1.5697 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 2.5438 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5012 3.6408 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 2.9952 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 3.6904 -1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 -7.7809 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8493 -6.5590 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 -5.9892 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8825 -5.7945 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5533 -7.6017 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 -5.4520 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 -7.1989 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 -5.3412 2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 -7.1605 2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -6.9208 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 -5.9457 3.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 -4.8506 0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 -3.8952 2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 -5.6592 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 -4.5938 3.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 -2.5364 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 -3.4721 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 -2.5036 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -3.4148 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 -4.4890 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 -5.5161 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 -5.4173 0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -6.1544 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3072 -5.2285 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4962 -4.2393 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2126 -3.3694 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1168 -3.0985 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 -1.6272 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2677 -1.1139 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3136 -1.6650 -2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7236 -2.3985 -2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6441 -0.1700 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 -0.4062 -3.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5505 0.8567 -2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1188 1.7432 -3.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1673 2.7870 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4612 2.4652 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 1.0904 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1384 0.8431 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 3.3840 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8838 3.3124 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5095 3.3042 2.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 1.6763 2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1812 1.5294 3.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 2.3689 4.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4805 4.5549 3.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 2.7151 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 3.5300 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 6.2446 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 6.9428 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7574 6.4064 -2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 7.2878 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 5.4634 -3.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 5.7953 -4.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1209 3.2828 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 3.7405 -3.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 4.0353 -5.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 3.6100 -4.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 1.7353 -5.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 1.3493 -4.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 2.2803 -5.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 1.9134 -4.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 -0.1012 -6.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 0.0353 -5.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 -0.5979 -4.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 -0.5377 -3.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 -2.8885 -3.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4415 -2.2340 -4.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -2.0654 -6.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 -3.7003 -6.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 -3.0925 -6.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 -1.6073 -5.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 -3.1172 -3.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 -3.4665 -4.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3644 -5.3170 -5.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2013 -5.0126 -4.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9079 -5.3475 -2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 -5.6610 -3.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 -7.7047 -2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4202 -7.6458 -4.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 -6.7353 -3.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 -7.0435 -4.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 -8.4247 -3.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1843 6.3303 5.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 6.0447 6.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 5.5103 6.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 4.0942 7.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 4.7351 5.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 3.7974 6.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2762 2.9077 3.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7673 2.4195 4.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 1.6476 5.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4442 1.3598 6.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8445 0.7405 3.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 0.3661 4.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 -0.8196 4.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 -1.1383 5.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6744 -2.9380 4.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0385 -1.7252 2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7068 -2.6811 5.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2183 -1.3277 4.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7937 -4.2405 3.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3415 -3.3786 3.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2324 -2.5690 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 -3.5568 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1618 -1.8112 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7727 -0.7704 2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 -0.6632 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5768 -1.7302 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0769 0.8475 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1936 -0.2940 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4730 0.2062 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0467 1.6807 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0412 2.1467 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1230 0.8180 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4983 1.9986 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4312 3.1697 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8169 4.0321 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2097 4.4354 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 3.6278 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 2.0886 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 2.9508 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 4.4017 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7069 4.2971 -2.0128 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 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 69 70 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 0 17105 1 0 18106 1 0 18107 1 0 19108 1 0 19109 1 0 20110 1 0 20111 1 0 21112 1 0 21113 1 0 25114 1 0 25115 1 0 26116 1 6 27117 1 0 27118 1 0 31119 1 0 31120 1 0 32121 1 0 32122 1 0 33123 1 0 33124 1 0 34125 1 0 34126 1 0 35127 1 0 35128 1 0 36129 1 0 36130 1 0 37131 1 0 37132 1 0 38133 1 0 38134 1 0 39135 1 0 39136 1 0 40137 1 0 40138 1 0 41139 1 0 41140 1 0 42141 1 0 42142 1 0 43143 1 0 43144 1 0 44145 1 0 44146 1 0 45147 1 0 45148 1 0 46149 1 0 46150 1 0 47151 1 0 47152 1 0 47153 1 0 51154 1 0 51155 1 0 52156 1 0 52157 1 0 53158 1 0 53159 1 0 54160 1 0 54161 1 0 55162 1 0 55163 1 0 56164 1 0 56165 1 0 57166 1 0 57167 1 0 58168 1 0 58169 1 0 59170 1 0 59171 1 0 60172 1 0 60173 1 0 61174 1 0 61175 1 0 62176 1 0 62177 1 0 63178 1 0 63179 1 0 64180 1 0 64181 1 0 65182 1 0 65183 1 0 66184 1 0 66185 1 0 67186 1 0 68187 1 0 68188 1 0 68189 1 0 69190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 M END