HMDB0066373 RDKit 3D TG(a-21:0/i-21:0/i-21:0)[rac] 200199 0 0 0 0 0 0 0 0999 V2000 7.3217 -0.5136 -3.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 -1.7762 -3.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0626 -1.5311 -3.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2301 -2.7444 -3.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 -0.9411 -5.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -1.8102 -6.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5111 -1.2034 -7.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2344 -0.7821 -8.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 -1.8422 -8.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 -1.1760 -9.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 -0.1678 -8.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -0.8535 -6.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 0.2113 -5.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 -0.4114 -4.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 -1.2866 -3.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -2.0309 -2.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 -1.5406 -1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7204 -0.8975 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0965 0.3537 -1.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3855 0.9486 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 1.1652 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 2.1901 0.6317 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5262 0.1869 1.1393 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1985 0.4581 2.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 -0.5998 3.4335 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8658 -0.4598 4.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6851 -0.8006 5.5656 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9453 0.1343 6.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5816 1.1722 5.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5604 0.0322 7.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5631 1.2101 7.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 1.0089 7.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 2.2505 7.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7193 2.0622 6.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 3.2959 6.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 3.0577 5.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6109 4.2481 4.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 4.8230 6.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1163 6.0489 5.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2111 5.7936 4.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 6.9312 4.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5844 7.9331 3.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 8.6761 3.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 7.9396 3.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 8.8281 3.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 8.0049 2.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 8.8010 2.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 9.3608 4.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 7.9965 2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0949 -1.8667 3.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 -2.5980 3.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5614 -2.0679 4.8221 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6306 -3.9302 3.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 -4.7249 2.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 -5.2021 2.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6939 -4.2904 2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -5.1286 2.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1688 -4.2565 2.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4230 -3.4820 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6137 -2.6237 1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2936 -1.8931 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7451 -0.9099 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8392 -1.5640 -1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3951 -0.5383 -2.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6454 -0.9093 -3.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3484 -1.5534 -3.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1578 -2.8808 -3.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9832 -3.9714 -3.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7853 -5.2850 -3.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4423 -5.9174 -3.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6445 -7.2847 -2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3867 -5.2390 -2.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7371 0.4071 -3.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8479 -0.5666 -4.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0994 -0.4120 -2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9362 -2.5981 -4.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5621 -2.0331 -2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 -0.7473 -3.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0278 -3.3526 -4.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7495 -3.4121 -2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -2.4566 -3.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 -0.8062 -5.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3880 0.0692 -5.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9872 -2.7990 -6.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5683 -2.0598 -5.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2376 -0.3551 -7.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9518 -1.9819 -8.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 -0.3637 -9.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 0.1165 -7.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9561 -2.4324 -7.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -2.5607 -9.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -0.6973 -9.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 -1.9241 -9.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 0.7167 -7.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 0.1831 -8.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -1.4101 -6.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -1.5869 -7.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 0.8729 -5.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 0.8130 -6.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 0.5282 -4.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 -0.8715 -5.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 -0.6398 -3.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -2.0429 -4.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 -2.8289 -2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 -2.8363 -3.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 -2.3606 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3944 -0.7967 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 -1.7165 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7386 -0.7968 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4514 0.0783 -2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2955 1.0727 -1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 0.2788 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5433 1.9065 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 0.6807 2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 1.4225 2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8067 -0.3065 4.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2183 0.5873 4.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6669 -1.1219 3.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4269 0.1752 8.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0098 -0.8671 8.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 2.1557 7.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 1.2832 8.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.6640 6.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7638 0.1865 7.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 3.0922 6.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1475 2.3537 8.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 1.7622 5.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 1.2710 6.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0450 3.5176 7.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 4.1896 5.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 2.6389 4.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4068 2.2579 5.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9953 5.0367 4.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4171 3.9568 4.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 4.0978 6.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 5.1211 6.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6898 6.2512 6.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 6.9300 5.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7787 5.3327 3.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 5.0256 5.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 7.4509 5.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9901 6.4697 3.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6866 7.4278 2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4226 8.7346 3.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1841 9.1372 4.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 9.6027 2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 6.9826 3.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 7.7260 1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7949 9.1366 4.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 9.7065 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 7.5553 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 7.1687 3.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 9.6804 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 10.4224 4.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 9.4540 4.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 8.7286 5.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 7.9247 3.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 8.4384 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 6.9425 2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 -3.8548 3.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 -4.5977 4.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 -5.6534 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 -4.2261 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6217 -5.8550 3.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7487 -5.9383 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7864 -3.7221 3.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7425 -3.6595 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9326 -5.7811 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9467 -5.8126 3.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1080 -3.4575 3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1080 -4.8394 2.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5340 -2.8235 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4376 -4.1990 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3467 -3.2463 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2817 -1.8438 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2101 -1.3748 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9222 -2.6780 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0505 -0.2002 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5324 -0.3117 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0877 -2.0846 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4723 -2.3140 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2911 0.0767 -2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7302 0.1753 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3543 -1.3916 -4.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4889 0.1044 -4.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5797 -0.8207 -3.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9537 -1.7102 -4.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1950 -2.7765 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0684 -3.1950 -3.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7711 -4.1032 -4.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0914 -3.7759 -3.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1494 -5.1646 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5714 -5.9718 -3.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1172 -6.0645 -4.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2645 -7.0323 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 -7.6552 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2287 -7.9550 -2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8088 -4.5570 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -4.8089 -2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -6.0197 -1.5450 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 3 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 2 0 21 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 2 0 28 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 47 49 1 0 25 50 1 0 50 51 1 0 51 52 2 0 51 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 68 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 9 91 1 0 10 92 1 0 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 0 12 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 15102 1 0 15103 1 0 16104 1 0 16105 1 0 17106 1 0 17107 1 0 18108 1 0 18109 1 0 19110 1 0 19111 1 0 20112 1 0 20113 1 0 24114 1 0 24115 1 0 25116 1 1 26117 1 0 26118 1 0 30119 1 0 30120 1 0 31121 1 0 31122 1 0 32123 1 0 32124 1 0 33125 1 0 33126 1 0 34127 1 0 34128 1 0 35129 1 0 35130 1 0 36131 1 0 36132 1 0 37133 1 0 37134 1 0 38135 1 0 38136 1 0 39137 1 0 39138 1 0 40139 1 0 40140 1 0 41141 1 0 41142 1 0 42143 1 0 42144 1 0 43145 1 0 43146 1 0 44147 1 0 44148 1 0 45149 1 0 45150 1 0 46151 1 0 46152 1 0 47153 1 0 48154 1 0 48155 1 0 48156 1 0 49157 1 0 49158 1 0 49159 1 0 53160 1 0 53161 1 0 54162 1 0 54163 1 0 55164 1 0 55165 1 0 56166 1 0 56167 1 0 57168 1 0 57169 1 0 58170 1 0 58171 1 0 59172 1 0 59173 1 0 60174 1 0 60175 1 0 61176 1 0 61177 1 0 62178 1 0 62179 1 0 63180 1 0 63181 1 0 64182 1 0 64183 1 0 65184 1 0 65185 1 0 66186 1 0 66187 1 0 67188 1 0 67189 1 0 68190 1 0 68191 1 0 69192 1 0 69193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 M END