HMDB0064767 RDKit 3D TG(i-20:0/i-24:0/i-13:0) 182181 0 0 0 0 0 0 0 0999 V2000 -1.3027 0.8854 6.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1104 1.5898 6.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1962 1.4064 4.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 1.0135 6.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 1.6372 6.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 3.0872 6.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 3.8470 5.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 3.9734 4.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0196 2.8352 3.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2613 2.0207 3.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3844 0.9388 2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 -0.0960 2.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 -0.9099 3.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9703 4.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 -2.9387 2.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -4.0661 2.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4943 -4.9819 1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6370 -6.1767 1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 -6.0480 1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 -5.2764 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5253 -5.5163 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 -5.2319 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7596 -5.4855 -2.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 -5.0943 -3.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 -5.9662 -3.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 -3.7778 -3.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6565 -3.4715 -4.2251 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6918 -2.6023 -5.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 -1.3201 -5.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 -0.2788 -6.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 -0.5326 -7.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 1.0553 -5.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 1.3096 -5.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 2.7001 -5.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6827 3.0361 -5.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 4.4340 -5.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 4.6488 -3.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 6.0804 -3.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3988 6.5845 -3.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 5.9645 -2.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3014 6.1401 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 5.6340 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7248 4.1886 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8674 3.8420 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2656 2.3977 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1963 1.4259 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6502 1.5547 2.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6800 1.3679 3.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9394 1.5335 4.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2982 0.0010 3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 -2.6864 -3.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 -1.5559 -2.8108 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 -0.6111 -1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7262 -0.7980 -1.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 0.5401 -1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 0.2887 -2.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7596 -0.7710 -1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 -1.0610 -1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6288 -1.5778 -3.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 -1.8598 -3.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 -2.8370 -3.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0299 -3.2946 -3.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1562 -2.4189 -3.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7953 -1.6208 -2.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0067 -0.8400 -3.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8757 -0.5029 -2.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9192 0.0337 7.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0317 0.5220 5.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 1.5730 7.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 2.6722 6.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 1.2470 4.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 0.5509 4.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 2.3329 4.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 1.2501 7.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 -0.0764 6.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 1.3141 4.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 1.1322 6.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 3.6025 6.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 3.1720 7.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 4.9130 6.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 3.5163 6.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 4.7504 4.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 4.5060 3.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 3.3400 2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 2.2483 3.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1284 2.7106 3.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 1.5696 4.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4011 1.3916 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4090 0.4700 2.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 0.3163 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 -0.8230 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1880 -0.2911 4.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -1.4549 4.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2072 -1.5080 4.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 -2.5228 4.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 -3.3760 2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 -2.3785 1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 -3.6135 3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 -4.5778 3.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -4.4072 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5646 -5.3529 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 -6.7772 2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -6.8970 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -7.0859 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 -5.6364 2.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3421 -4.1580 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6742 -5.2791 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 -4.7786 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -6.5021 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6382 -5.7990 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 -4.1307 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 -6.5551 -3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 -4.8804 -3.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2533 -4.3670 -4.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -3.0569 -6.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 -2.4093 -5.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8864 1.2654 -4.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1616 1.8640 -6.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4414 0.5303 -5.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 1.3999 -7.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 2.8177 -4.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4129 3.4043 -6.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 2.3357 -5.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 3.0496 -6.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 4.5307 -5.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5584 5.2218 -5.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 4.4754 -3.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 3.9358 -3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 6.6958 -4.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6553 6.2986 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4517 7.7007 -3.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6365 6.3876 -4.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6110 4.9115 -3.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4409 6.5251 -3.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2745 5.8019 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 7.2571 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1000 5.8379 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2902 6.2913 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9044 3.5095 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1267 3.9791 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5788 4.0765 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7369 4.4945 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5102 2.1980 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2278 2.2229 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5122 0.3604 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3382 1.5752 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2273 2.5592 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8639 0.7792 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4852 2.1261 3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5892 1.2805 5.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0576 0.8390 4.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5423 2.5495 4.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5817 -0.7954 2.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5107 -0.2876 4.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2674 -0.0434 2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3497 -2.4810 -3.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1936 -3.3589 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 1.3914 -2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 0.8133 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 1.2487 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 -0.0407 -3.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 -0.5756 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 -1.7334 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0248 -1.8613 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 -0.2124 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -0.8231 -3.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 -2.5252 -3.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 -2.2903 -4.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 -0.8825 -4.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -2.5501 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 -3.7836 -3.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8305 -3.9194 -4.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 -4.0803 -2.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9246 -1.7327 -4.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9938 -3.0765 -4.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1803 -2.1678 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6873 -0.2038 -4.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7956 -1.5541 -3.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3535 -0.1632 -2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 -0.1145 -3.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2146 -0.8863 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5039 0.3605 -1.9249 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 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 48 49 1 0 48 50 1 0 27 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 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 64 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 0 17101 1 0 18102 1 0 18103 1 0 19104 1 0 19105 1 0 20106 1 0 20107 1 0 21108 1 0 21109 1 0 22110 1 0 22111 1 0 23112 1 0 23113 1 0 27114 1 6 28115 1 0 28116 1 0 32117 1 0 32118 1 0 33119 1 0 33120 1 0 34121 1 0 34122 1 0 35123 1 0 35124 1 0 36125 1 0 36126 1 0 37127 1 0 37128 1 0 38129 1 0 38130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 41135 1 0 41136 1 0 42137 1 0 42138 1 0 43139 1 0 43140 1 0 44141 1 0 44142 1 0 45143 1 0 45144 1 0 46145 1 0 46146 1 0 47147 1 0 47148 1 0 48149 1 0 49150 1 0 49151 1 0 49152 1 0 50153 1 0 50154 1 0 50155 1 0 51156 1 0 51157 1 0 55158 1 0 55159 1 0 56160 1 0 56161 1 0 57162 1 0 57163 1 0 58164 1 0 58165 1 0 59166 1 0 59167 1 0 60168 1 0 60169 1 0 61170 1 0 61171 1 0 62172 1 0 62173 1 0 63174 1 0 63175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END