HMDB0099811 RDKit 3D TG(i-14:0/15:0/i-20:0) 158157 0 0 0 0 0 0 0 0999 V2000 -5.8376 7.8449 2.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4680 8.2766 2.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 7.1383 3.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 7.6512 3.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 6.6017 4.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 6.1545 5.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4816 5.1099 6.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 4.5824 7.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 3.9703 7.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4174 2.8437 6.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 1.6665 7.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0091 1.0265 8.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2628 -0.1470 8.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1456 -1.3214 7.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 -1.0909 6.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -0.3106 6.8505 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5463 -1.6241 5.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -1.3608 4.3920 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4785 -0.4666 3.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8982 0.0020 2.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 -0.5394 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -1.7422 0.9561 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1442 0.3359 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5439 -0.3925 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5402 -1.4967 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 -2.1736 -2.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 -1.2209 -3.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 -2.0396 -4.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 -1.5978 -5.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 -0.4362 -6.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 0.8872 -5.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 2.0406 -6.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 3.3678 -6.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 3.8547 -4.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 3.2385 -3.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 3.9863 -2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0396 3.4712 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 2.0118 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 1.5693 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 1.7844 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1605 2.3491 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 -2.6110 3.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 -3.5092 3.4187 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9886 -4.6735 2.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -4.9449 2.3624 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -5.5984 2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -6.3158 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 -5.2621 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 -5.8215 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 -6.8198 -1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5882 -7.3624 -3.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3096 -8.0436 -3.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 -8.5831 -4.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7064 -7.5101 -5.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 -6.4042 -5.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 -5.3825 -6.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1886 -4.2424 -7.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 -4.8627 -6.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3049 8.6950 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7438 6.9427 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4233 7.5601 3.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 8.4390 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5053 9.1420 3.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4090 6.8503 4.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 6.2508 2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 7.8550 2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 8.5773 4.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 6.9672 4.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5157 5.7182 4.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4358 7.0683 6.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3394 5.8082 5.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 4.3002 5.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 5.5659 6.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 5.4402 8.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 3.8833 8.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1209 4.7511 7.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8346 3.6204 8.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 2.5133 6.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0785 3.1462 5.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 0.9790 6.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 2.0676 7.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 1.8103 9.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1020 0.8027 8.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 -0.4718 9.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 0.1223 9.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 -1.7892 7.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 -2.1193 8.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1677 -0.7289 4.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8772 0.4335 4.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4575 -1.0001 3.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 0.7806 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5242 1.1631 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 -0.7882 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 0.3686 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1981 -2.2425 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 -1.0129 -0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 -2.6878 -2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 -2.9561 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 -0.8473 -2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 -0.3715 -3.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1914 -3.0372 -4.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 -2.4817 -4.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 -2.5241 -6.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4702 -1.5451 -5.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -0.4138 -7.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 -0.4404 -6.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 0.9543 -5.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6027 0.9064 -4.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 2.0100 -6.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2046 1.8142 -7.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 4.1649 -6.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3716 3.5227 -6.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 3.8131 -4.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 4.9859 -4.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 3.4370 -3.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 2.2003 -3.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 3.9055 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 5.0491 -2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 4.0581 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 3.7034 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 1.3526 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 1.8588 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4656 0.5023 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6195 1.1824 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3946 2.8363 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3818 1.4054 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 2.6063 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 1.7678 2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 3.3339 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5818 -2.4417 3.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 -3.1465 4.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 -5.0321 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1886 -6.3552 3.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 -6.8728 1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6601 -7.0010 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7239 -4.6906 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9584 -4.5315 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 -6.3566 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5397 -5.0195 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 -7.6766 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6620 -6.3725 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4046 -8.1283 -3.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 -6.5493 -3.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 -8.9258 -2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 -7.3467 -3.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2099 -9.3533 -4.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 -9.0588 -5.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7462 -7.1199 -5.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -7.9839 -6.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 -6.7597 -6.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 -5.9478 -4.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 -5.9450 -7.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -4.5937 -7.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 -3.6219 -6.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -3.5657 -7.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6725 -3.8831 -7.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 -4.7881 -5.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 -5.5206 -6.9684 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 39 41 1 0 18 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 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 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 18 88 1 1 19 89 1 0 19 90 1 0 23 91 1 0 23 92 1 0 24 93 1 0 24 94 1 0 25 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 39123 1 0 40124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END