HMDB0294683 RDKit 3D DG(12:0/0:0/LTE4) 113112 0 0 0 0 0 0 0 0999 V2000 -9.5562 0.1004 -2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6575 -0.5031 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2678 -0.7395 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3280 -1.3391 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0515 -0.4437 2.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0072 -1.1554 3.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4819 -0.7673 4.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7969 0.4562 4.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6706 1.5425 3.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5420 1.9859 3.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2693 1.3968 3.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1351 1.8811 3.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 1.3178 3.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 1.8210 3.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 1.3431 3.2548 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0332 -0.2812 2.5383 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 -1.6154 3.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -2.9016 2.6094 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9139 -3.0186 2.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 -2.9640 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -3.0297 0.9584 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 -2.9587 0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4748 -3.0282 -1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 -1.9499 -1.6855 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6744 -2.1950 -3.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 -0.5616 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 -0.2474 -2.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 -0.2063 -3.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4291 -0.4792 -4.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 0.1732 -3.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 0.6447 -2.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0178 1.0552 -3.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 -0.0800 -3.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1485 0.4826 -4.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9584 -0.6568 -4.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2908 -0.1102 -5.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0785 0.4940 -4.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5742 -0.2422 -2.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6501 -0.9052 -2.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 -1.4971 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 2.3134 2.5950 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4321 3.5790 3.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 1.8601 2.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8285 2.9422 1.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 2.6157 1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9876 3.7180 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 4.7307 0.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3605 3.7093 0.9348 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4815 -0.1073 -2.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4400 1.1823 -2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7005 -0.3984 -2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1907 0.2110 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2383 -1.4369 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6565 0.2000 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7883 -1.5186 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3595 -1.6819 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9706 -2.2592 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7538 0.5718 2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1323 -0.4792 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5146 -2.1772 3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5791 -1.5193 5.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7710 0.2372 5.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2911 0.9338 5.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6021 2.0958 3.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6094 2.8176 2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1115 0.5840 4.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2186 2.6946 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 0.5032 4.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 2.6573 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 1.2556 4.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 -1.5421 3.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -1.7529 4.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -3.7345 3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 -2.6210 3.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 -4.0284 2.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9187 -3.9898 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4551 -2.9274 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4313 -2.1000 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2898 -2.9361 -3.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7173 0.1836 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 -0.2862 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7243 0.9617 -4.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -0.6887 -4.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 1.5156 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7815 -0.1729 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 1.4937 -2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 1.8587 -3.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 -0.8738 -3.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 -0.4913 -4.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0160 1.2561 -4.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6014 0.8028 -3.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3737 -0.9137 -5.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9252 -1.5014 -4.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1623 0.6804 -6.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8951 -0.9129 -5.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9853 1.0667 -4.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4845 1.3905 -3.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1730 0.5049 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3508 -1.0222 -3.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9477 -0.2504 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1673 -1.8442 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9014 -2.1218 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9625 -0.6399 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3131 -2.0936 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 2.4029 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9976 3.6262 3.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 1.6833 3.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 0.9416 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 3.1074 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6265 3.8817 2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 2.4190 2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3828 1.7192 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7753 4.0446 0.0733 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 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 15 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 10 65 1 0 11 66 1 0 12 67 1 0 13 68 1 0 14 69 1 0 15 70 1 1 17 71 1 0 17 72 1 0 18 73 1 1 19 74 1 0 19 75 1 0 23 76 1 0 23 77 1 0 24 78 1 1 25 79 1 0 26 80 1 0 26 81 1 0 30 82 1 0 30 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 32 87 1 0 33 88 1 0 33 89 1 0 34 90 1 0 34 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 37 96 1 0 37 97 1 0 38 98 1 0 38 99 1 0 39100 1 0 39101 1 0 40102 1 0 40103 1 0 40104 1 0 41105 1 6 42106 1 0 43107 1 0 43108 1 0 44109 1 0 44110 1 0 45111 1 0 45112 1 0 48113 1 0 M END