HMDB0096687 RDKit 3D TG(i-13:0/10:0/i-16:0) 128127 0 0 0 0 0 0 0 0999 V2000 -0.2098 -0.8054 6.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7359 -1.9902 6.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 -2.3305 5.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7588 -3.5006 5.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -3.2277 5.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1428 -4.3143 5.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -4.7070 3.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7835 -3.5486 3.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 -3.9461 1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 -4.5257 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 -5.7818 0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 -3.7232 0.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -4.2745 -0.1150 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2941 -3.6135 -1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 -3.6756 -2.3403 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2078 -3.0712 -3.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 -2.5189 -3.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 -3.1116 -4.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8423 -2.3995 -5.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 -3.1828 -6.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -2.4552 -7.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 -1.1956 -7.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 -0.3688 -8.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 0.7957 -7.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 1.8862 -7.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 1.7030 -5.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 1.1052 -4.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 1.9033 -4.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 1.1720 -3.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 1.8216 -2.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8303 1.9893 -4.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 3.1157 -2.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 -3.9976 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -2.5884 1.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 -1.9858 1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3471 -2.7120 2.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 -0.4909 2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 -0.1549 3.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9847 1.2641 3.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 2.1288 3.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3426 2.3480 3.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 3.3729 4.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 4.7248 4.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 5.2586 2.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 6.6135 2.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 6.8229 3.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 5.9142 2.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 6.8848 4.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 -0.7187 8.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 0.0851 6.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 -0.9842 6.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2714 -2.8408 7.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 -1.7904 7.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -2.5346 4.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 -1.4628 4.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 -3.7249 3.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3261 -4.4268 5.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 -3.1256 6.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4902 -2.2372 5.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8275 -5.2097 5.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 -3.9513 5.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 -5.1934 3.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1604 -5.4665 3.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0159 -2.7318 3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 -3.1555 3.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 -3.0392 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8850 -4.6557 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 -5.3570 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -4.1697 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 -2.5712 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -4.1470 -4.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 -2.6447 -4.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -2.3992 -6.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 -1.3819 -5.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -4.1882 -6.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 -3.4192 -5.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 -3.1143 -8.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 -2.1287 -8.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 -1.5224 -6.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 -0.6801 -6.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 -0.1522 -9.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 -1.0907 -8.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 1.2894 -8.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8196 0.4059 -7.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0349 2.7315 -7.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5618 2.3537 -7.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 2.7951 -5.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2844 1.3058 -5.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 1.1103 -3.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 0.0426 -4.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4232 2.1562 -5.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 2.8900 -3.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9531 0.9303 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8936 0.1735 -3.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 1.1016 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5263 1.4109 -4.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7995 3.0645 -4.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8568 1.7140 -3.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8209 3.2001 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5846 3.2253 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8359 4.0107 -2.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -4.4520 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4355 -4.4154 0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3197 -0.0454 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 -0.1095 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5603 -0.6764 4.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 -0.6026 2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 1.7761 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0426 1.4072 3.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 1.7477 5.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5136 3.1482 4.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 1.4113 3.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 2.5964 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 2.9836 5.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 3.5101 3.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 4.6763 4.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 5.3982 4.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 5.2913 2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 4.4869 2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 7.3344 3.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2473 6.8936 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 7.8717 2.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6573 6.4211 2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 5.7331 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7213 4.9971 3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 6.9569 5.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4261 7.7852 5.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4037 6.0232 5.1401 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 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 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 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 13 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 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 46 47 1 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 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 13 68 1 6 14 69 1 0 14 70 1 0 18 71 1 0 18 72 1 0 19 73 1 0 19 74 1 0 20 75 1 0 20 76 1 0 21 77 1 0 21 78 1 0 22 79 1 0 22 80 1 0 23 81 1 0 23 82 1 0 24 83 1 0 24 84 1 0 25 85 1 0 25 86 1 0 26 87 1 0 26 88 1 0 27 89 1 0 27 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 47123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 M END