HMDB0295678 RDKit 3D DG(LTE4/0:0/17:0) 128127 0 0 0 0 0 0 0 0999 V2000 -13.0493 -3.2928 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2781 -2.7053 -1.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4109 -1.2453 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3405 -0.3468 -1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9417 -0.2558 -3.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4114 -1.4152 -4.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2364 -1.5898 -4.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0933 -0.7147 -4.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2451 0.6488 -4.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6038 1.1175 -3.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6873 0.3355 -2.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0608 0.8790 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1482 0.1015 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5585 0.6613 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6046 -0.1254 1.3574 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2015 -0.7061 0.4550 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0016 0.4025 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0484 0.9670 0.8685 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1092 1.8742 0.2267 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 -0.1495 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 -1.1516 1.8659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 -0.0972 1.6492 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9181 -1.0934 2.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 -2.2499 1.1572 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3129 -2.7330 0.9287 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5159 -1.6453 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 -1.2352 -0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 -2.1301 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4824 -3.3633 0.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3135 -1.9446 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7059 -0.4865 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1156 0.0889 1.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 1.4705 2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8162 1.7951 2.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9259 1.4441 1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2333 2.0053 2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3612 1.7191 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5077 0.2430 1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6658 -0.0590 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9895 0.4029 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1344 0.1150 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0022 0.7797 -1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1782 0.4553 -2.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2940 -1.0324 -2.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0430 -1.5636 -3.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5071 0.2575 2.7555 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5585 -0.6719 3.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1031 1.5593 3.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8359 2.7919 2.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1661 3.9508 3.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9264 5.1718 3.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9369 5.1414 2.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5771 6.4531 3.8033 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0758 -4.3869 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1023 -2.8938 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0895 -3.1161 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1340 -3.1515 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4745 -3.0838 -2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3637 -0.9558 -2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6031 -1.0276 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4080 -0.4642 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6763 0.7105 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9802 -0.0680 -3.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4555 0.7162 -3.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1324 -2.2895 -4.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0448 -2.6330 -5.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1728 -1.1607 -4.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7160 -0.6987 -5.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8908 1.3700 -4.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7999 2.1756 -2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4230 -0.6983 -2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2652 1.8952 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9230 -0.9492 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7755 1.6594 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2511 -1.1333 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 1.2210 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3237 -0.1700 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 1.5781 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3336 2.0667 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 2.7084 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 -1.4819 3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -0.6694 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 -3.0775 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5507 -2.7962 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 -2.4072 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 -0.8097 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -2.5088 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 -2.3648 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7408 -0.4069 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1485 0.0231 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9832 0.0680 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 -0.6116 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 2.1601 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 1.8984 2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8519 2.9136 2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0196 1.3128 3.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0620 0.3057 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7396 1.7752 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3960 1.3937 3.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1260 3.0519 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3097 2.1657 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2104 2.2545 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6387 -0.2403 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5976 -0.1582 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7138 -1.1573 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4481 0.3990 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2090 -0.1182 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0252 1.4991 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1695 -0.9972 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0530 0.4898 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0519 0.4821 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9907 1.8869 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1040 0.7854 -2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1017 0.9469 -3.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5000 -1.5730 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1733 -1.2267 -3.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6823 -0.8068 -4.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3063 -2.5316 -3.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2545 -1.7138 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4586 -0.0366 3.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3671 -0.3739 4.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2706 1.4815 4.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 1.8067 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5403 3.0726 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8893 2.8545 3.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1190 4.0728 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3496 3.7681 4.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1504 6.9868 4.4411 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 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 15 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 10 70 1 0 11 71 1 0 12 72 1 0 13 73 1 0 14 74 1 0 15 75 1 1 17 76 1 0 17 77 1 0 18 78 1 1 19 79 1 0 19 80 1 0 23 81 1 0 23 82 1 0 24 83 1 1 25 84 1 0 26 85 1 0 26 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 43114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 45119 1 0 46120 1 1 47121 1 0 48122 1 0 48123 1 0 49124 1 0 49125 1 0 50126 1 0 50127 1 0 53128 1 0 M END