HMDB0093423 RDKit 3D DG(i-14:0/a-25:0/0:0) 129128 0 0 0 0 0 0 0 0999 V2000 -2.6415 1.4805 -8.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 0.3203 -7.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 -0.7431 -8.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9744 -1.2175 -9.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5973 -1.8330 -7.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 -2.9429 -7.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7979 -2.5918 -7.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 -1.9339 -6.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 -2.7620 -4.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 -4.0597 -4.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -4.9297 -3.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 -4.5441 -2.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -3.4151 -1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 -3.6592 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9813 -2.5100 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8629 -1.2682 -1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 -0.0907 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 0.3131 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7164 1.5190 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1602 1.3257 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3731 0.2249 2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6308 0.5795 3.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 -0.5022 4.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 -0.3042 5.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5298 0.9237 6.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 1.7605 5.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 1.1780 7.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 2.3541 8.2771 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9265 1.9651 9.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0554 1.1794 10.3601 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9786 3.1431 8.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 3.4541 7.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 4.2136 6.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 4.7119 6.4261 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 4.4643 5.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 5.3567 4.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0336 5.7977 2.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 4.8029 2.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6447 4.0128 2.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 2.9641 1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 2.2408 2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 1.1685 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 0.4263 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1306 1.1877 1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7945 1.8040 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0438 2.8001 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0407 2.5272 1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4855 2.1551 -8.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6897 2.0660 -8.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 1.1343 -9.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2903 0.7131 -6.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6186 -0.1183 -7.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6475 -0.1962 -8.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -0.4843 -10.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 -2.1618 -9.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0436 -1.4176 -9.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 -1.3573 -6.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 -2.1903 -6.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 -3.7201 -6.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -3.4751 -8.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 -3.5291 -7.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 -1.9873 -8.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 -1.6835 -6.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 -0.9605 -5.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 -2.8217 -4.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -2.1330 -4.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -4.6114 -5.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 -3.8656 -4.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 -5.9282 -3.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5574 -5.2943 -3.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 -4.3369 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 -5.4502 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6383 -3.4706 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 -2.4241 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 -4.5291 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6963 -3.9708 -2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 -2.8374 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 -2.3189 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -0.9936 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1938 -1.4566 -2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -0.2348 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 0.7686 -1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 -0.5312 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 0.6324 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 1.8655 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 2.3262 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6979 1.0015 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5451 2.2578 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4440 0.1925 2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0405 -0.7575 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0278 1.5312 3.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 0.7288 3.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9746 -0.6360 4.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5092 -1.4804 3.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 -1.1907 6.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 -0.3677 5.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9590 2.9508 7.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1144 2.8896 10.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 1.3834 9.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 1.3202 11.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 4.0862 9.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3342 2.6312 9.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 4.8494 5.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 3.4148 4.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 4.8685 3.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 6.2969 4.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 6.4796 3.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 6.5647 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 4.1173 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 5.3869 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 3.5683 3.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 4.7784 2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2979 3.4758 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 2.2596 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 1.7312 2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 2.9649 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8166 0.4562 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 1.5817 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0978 -0.4583 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5805 -0.0778 2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0311 1.9873 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8896 0.4850 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2072 0.9910 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 3.3949 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6376 2.3902 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7897 3.5777 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7584 2.7697 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6336 3.5195 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4369 1.9392 2.0224 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 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 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 45 47 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 16 79 1 0 16 80 1 0 17 81 1 0 17 82 1 0 18 83 1 0 18 84 1 0 19 85 1 0 19 86 1 0 20 87 1 0 20 88 1 0 21 89 1 0 21 90 1 0 22 91 1 0 22 92 1 0 23 93 1 0 23 94 1 0 24 95 1 0 24 96 1 0 28 97 1 6 29 98 1 0 29 99 1 0 30100 1 0 31101 1 0 31102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 46124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 47129 1 0 M END