HMDB0070659 RDKit 3D TG(i-24:0/15:0/i-18:0) 182181 0 0 0 0 0 0 0 0999 V2000 -0.0108 1.5648 9.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 1.4088 9.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8306 -0.0673 9.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3041 -0.3380 9.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9447 0.3647 8.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4318 0.0681 7.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0549 0.7864 6.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4835 0.3714 5.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1680 1.1280 4.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9802 2.6206 4.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6725 3.3553 3.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4487 4.8249 3.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9966 5.2273 3.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3554 4.8179 2.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9261 5.1963 2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 6.4167 2.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 4.2872 2.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 4.7184 2.0714 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2145 4.2504 3.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 4.6086 3.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 5.8915 3.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 6.8271 3.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4947 6.2190 3.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4517 5.1188 3.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 4.4809 1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4727 3.3690 1.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 2.7562 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6679 1.6802 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2631 1.0080 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7296 0.2391 -1.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 0.7428 -2.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5256 1.2652 -2.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 1.6653 -4.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 2.1170 -4.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 1.0021 -3.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 1.4966 -4.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 0.3588 -3.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 -0.2464 -2.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 -1.4247 -2.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 -1.4154 -2.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 -1.2651 -3.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0333 -1.3051 -3.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8401 -1.1647 -4.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5491 -2.2796 -5.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5793 0.1582 -5.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 4.1259 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 2.7709 0.9549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4254 1.7402 1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6526 1.9800 1.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0136 0.3085 1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 0.1637 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -1.2504 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 -1.8781 1.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -3.2993 1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 -4.2054 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 -5.5957 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4757 -6.5644 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 -6.1416 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 -6.0039 -1.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 -5.5516 -3.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4109 -5.3619 -4.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9852 -4.8964 -5.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 -5.8319 -6.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 -7.1971 -6.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -8.0292 -7.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 -7.1273 -7.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 1.4026 10.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 2.6117 9.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 0.8908 8.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8316 1.9843 8.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9907 1.7928 10.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4395 -0.5518 10.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 -0.4384 8.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4177 -1.4481 9.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 -0.1172 10.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7377 1.4404 8.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5087 -0.0380 7.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6308 -1.0142 7.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8865 0.4838 8.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1340 0.6107 6.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7929 1.8678 6.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5609 -0.7317 5.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4043 0.6434 5.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7979 0.7681 3.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2749 0.9472 4.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9021 2.8632 4.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4449 3.0148 5.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7841 3.1958 3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3630 3.0065 2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9376 5.3464 2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9841 5.2222 4.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4364 4.8441 4.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0036 6.3534 3.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5180 3.7445 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8928 5.3642 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 5.8073 2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3351 4.6718 4.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 3.1401 3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 6.7181 4.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 7.0274 2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 4.2728 3.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4916 5.4186 3.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8185 5.2646 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 4.1111 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 3.6865 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 2.5120 2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8716 3.5646 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6607 2.2949 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5564 2.1301 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3111 0.9139 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1274 0.2905 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0485 1.7500 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6577 -0.2788 -2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2437 -0.7465 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5305 1.5386 -3.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8888 -0.0729 -3.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8177 0.5211 -2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5360 2.2254 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 0.8049 -4.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7467 2.5070 -4.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 2.4110 -5.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 2.9538 -3.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 0.7403 -2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 0.0955 -4.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 2.2942 -3.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 1.8464 -5.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 -0.3550 -4.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 0.9594 -3.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 -0.5969 -2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 0.5591 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 -1.9040 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 -2.2527 -2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1870 -2.4387 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 -0.6705 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2696 -0.4034 -4.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2911 -2.2169 -4.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2194 -2.2708 -2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2282 -0.4831 -2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9190 -1.2213 -4.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6037 -2.0630 -5.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3910 -2.2943 -6.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5198 -3.2622 -4.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5369 0.9970 -4.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5742 0.1473 -5.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3204 0.3390 -5.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 4.4811 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 4.6332 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 0.0070 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 -0.2998 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 0.7261 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 0.6459 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0079 -1.2576 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -1.8792 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6448 -1.2958 2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9778 -1.8805 2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 -3.6704 3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 -3.3332 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6559 -4.3429 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5176 -3.8649 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3518 -5.5801 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 -5.9368 2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4774 -6.6171 0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 -7.5614 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 -6.9449 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 -5.2384 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1865 -6.9555 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2914 -5.2570 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5486 -6.2861 -3.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7509 -4.5510 -3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 -6.3393 -4.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0910 -4.6126 -3.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -4.5840 -6.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 -3.9456 -5.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7709 -5.4349 -7.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1392 -5.9433 -5.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9311 -7.7121 -5.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0472 -7.3395 -7.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9002 -8.5148 -6.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 -8.7526 -7.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8063 -7.8891 -8.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 -6.1061 -7.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8118 -7.2083 -6.8885 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 2 0 15 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 1 0 29 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 43 45 1 0 18 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 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 64 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 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 18 96 1 6 19 97 1 0 19 98 1 0 23 99 1 0 23100 1 0 24101 1 0 24102 1 0 25103 1 0 25104 1 0 26105 1 0 26106 1 0 27107 1 0 27108 1 0 28109 1 0 28110 1 0 29111 1 0 29112 1 0 30113 1 0 30114 1 0 31115 1 0 31116 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 44140 1 0 44141 1 0 44142 1 0 45143 1 0 45144 1 0 45145 1 0 46146 1 0 46147 1 0 50148 1 0 50149 1 0 51150 1 0 51151 1 0 52152 1 0 52153 1 0 53154 1 0 53155 1 0 54156 1 0 54157 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