HMDB0110684 RDKit 3D TG(i-19:0/19:0/i-13:0) 164163 0 0 0 0 0 0 0 0999 V2000 -1.0421 3.6867 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2095 3.4060 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 4.5938 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 5.0381 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 3.9521 2.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 4.5420 3.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 3.5749 4.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 3.1746 5.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 2.1440 6.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5666 1.7084 7.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 0.6660 8.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 -0.7297 7.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1046 -0.9272 6.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3329 -2.3837 6.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2726 -2.6815 5.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0419 -2.2847 3.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 -0.8413 3.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -0.5731 2.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 -1.1787 1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 -1.6152 2.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 -1.2879 0.3857 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 -1.7916 -0.3756 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6979 -3.2776 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 -3.6921 -1.6835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 -4.9062 -2.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3525 -5.7874 -2.0648 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -5.0947 -3.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 -6.5116 -3.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 -6.6496 -4.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 -5.8262 -5.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4451 -6.3690 -6.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9727 -5.5177 -7.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4344 -4.2288 -7.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 -3.2885 -8.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -2.0686 -7.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -1.0695 -8.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 0.0900 -7.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 -0.4074 -7.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7640 0.7257 -6.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8855 0.1139 -5.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 1.0447 -4.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1395 1.8507 -3.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0841 2.8406 -3.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2852 2.5321 -2.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 -1.1388 -1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -0.1292 -1.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 -0.2877 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7203 -1.3061 0.0729 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 0.7842 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7686 0.2956 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 0.5422 1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 2.0437 1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5942 2.5191 2.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6464 2.6660 4.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 3.6903 3.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 4.1131 4.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5753 4.7392 5.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8468 5.3296 7.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 5.8847 8.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 4.4307 7.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1713 2.7909 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 4.5477 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 3.7857 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 3.1615 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 2.5471 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5987 4.2746 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8847 5.4580 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 5.3845 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 5.9419 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1933 3.6649 3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 3.0469 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 5.3870 4.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 4.9436 2.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9099 4.0825 5.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 2.6940 4.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1297 2.7838 4.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 4.0432 6.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3361 2.7616 7.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 1.4514 5.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 2.6455 7.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 1.3479 6.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 0.6582 9.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8658 1.0348 9.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 -1.2361 7.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 -1.3508 8.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 -0.3963 6.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 -0.5300 5.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3291 -2.9020 6.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7184 -2.9229 7.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6141 -3.7714 5.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 -2.1681 5.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 -2.8211 3.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9073 -2.7563 3.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 -0.3252 4.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9476 -0.3690 4.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6734 -0.9334 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7672 0.5299 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -2.1148 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 -3.1541 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7808 -3.9049 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 -4.4270 -4.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6133 -4.7465 -2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 -6.9597 -4.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1297 -7.1286 -2.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9923 -7.7155 -4.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 -6.3472 -4.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 -4.7572 -5.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5513 -5.9517 -6.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 -6.5822 -5.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 -7.3735 -7.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 -6.0702 -8.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 -5.3103 -8.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 -3.6860 -6.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 -4.4432 -6.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9077 -3.7741 -8.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 -2.9729 -8.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 -2.4585 -6.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 -1.5981 -7.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 -0.6953 -9.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 -1.5756 -9.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 0.8410 -8.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 0.5560 -7.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 -1.1203 -6.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 -0.8643 -7.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 1.1284 -5.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 1.5043 -6.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5196 -0.5366 -6.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4203 -0.6614 -4.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5916 0.4174 -4.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2400 1.7694 -5.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6989 1.1311 -2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 3.0963 -5.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 3.7868 -3.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0916 2.4654 -3.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9371 3.0189 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9885 1.7070 -2.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8098 3.2076 -3.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3176 -0.7627 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -1.9728 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 1.7240 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0444 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 0.6717 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8177 -0.8235 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8996 0.4236 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6072 -0.0883 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4359 2.6346 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1515 2.1534 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4931 1.8877 3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1257 3.5347 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 1.6947 4.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 2.9486 4.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 3.3090 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 4.5783 3.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 4.8238 4.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 3.1906 5.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3085 3.9715 6.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 5.5406 5.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 6.2659 6.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9014 5.9450 7.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6416 6.8457 8.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0343 5.1376 8.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2256 4.4478 8.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 4.6873 7.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 3.3713 7.5225 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 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 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 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 42 44 1 0 22 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 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 57 58 1 0 58 59 1 0 58 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 10 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 15 90 1 0 15 91 1 0 16 92 1 0 16 93 1 0 17 94 1 0 17 95 1 0 18 96 1 0 18 97 1 0 22 98 1 1 23 99 1 0 23100 1 0 27101 1 0 27102 1 0 28103 1 0 28104 1 0 29105 1 0 29106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 39125 1 0 39126 1 0 40127 1 0 40128 1 0 41129 1 0 41130 1 0 42131 1 0 43132 1 0 43133 1 0 43134 1 0 44135 1 0 44136 1 0 44137 1 0 45138 1 0 45139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END