HMDB0116406 RDKit 3D DG(13D5/11D5/0:0) 140141 0 0 0 0 0 0 0 0999 V2000 17.2314 0.6354 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2986 -0.4815 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9480 -0.3483 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9646 -1.3751 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5286 -1.4265 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8225 -0.2193 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4859 -0.1369 1.2528 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0786 1.0017 1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6597 1.4652 1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3556 2.4319 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5370 1.7161 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5988 0.5246 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1723 0.9440 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2611 -0.2943 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4857 -1.0239 -2.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 -2.1531 -2.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5570 -3.3065 -1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0673 -3.1658 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 -2.6279 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6986 -3.5515 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 -2.9672 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -3.5856 -0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 -1.6958 -0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -0.9385 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -0.7399 -1.2517 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2467 -0.3632 -2.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 0.9000 -2.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 0.0738 -1.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1445 -0.2360 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 -1.4119 -1.4071 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2038 0.7922 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7281 0.8030 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4017 -0.4558 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8713 -0.3166 2.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5873 -1.5130 2.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8481 -1.8294 2.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8007 -0.6783 2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0796 -0.8604 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9815 -1.1455 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4142 -1.2688 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1198 0.0434 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0092 0.2877 0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4044 1.5567 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3964 2.1773 1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7283 2.3809 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3963 1.1215 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7597 1.4515 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3728 0.1657 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7472 2.1691 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8567 3.5702 -1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9226 1.2021 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9898 1.3320 -2.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1708 1.7565 2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1485 3.1360 2.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2812 0.9629 1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6728 1.4000 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7922 0.2933 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9034 0.9753 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5891 1.4902 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2949 -0.5138 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7814 -1.4552 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5873 0.7003 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1336 -0.4065 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0755 -1.3137 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4175 -2.3778 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8713 -2.3257 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4053 -1.6027 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9905 0.6106 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4918 1.9450 2.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1044 3.2340 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3582 2.8748 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5688 1.3156 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3170 2.4042 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9047 -0.2427 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7979 0.1475 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8762 1.6381 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8952 1.3893 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2352 0.0251 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6604 -0.9476 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5649 -1.4006 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3804 -0.2875 -2.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 -1.7387 -2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8838 -2.5659 -3.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0552 -4.2085 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6299 -3.6994 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7108 -2.7752 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9212 -4.2729 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4268 -2.6145 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 -1.5778 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 -3.5155 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -4.5756 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 0.0098 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -1.5074 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 -1.7731 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 -1.0808 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 -0.5048 -3.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 0.8709 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0477 0.5846 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8282 1.8004 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5060 1.6192 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9142 1.1162 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 -1.2735 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2307 -0.7429 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4283 0.6169 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9600 -0.1781 3.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9438 -2.4065 2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8878 -1.3164 3.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3070 -2.7159 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6367 -2.1036 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2877 0.2313 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0645 -0.3817 3.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6443 0.1150 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7441 -1.6206 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4974 -0.3192 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5214 -2.1489 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9630 -2.0598 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3132 -1.4791 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5243 1.5632 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9610 3.1404 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4036 2.8102 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7047 3.1575 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5002 0.3649 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7993 0.6758 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5420 2.1012 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3482 1.9798 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.4775 0.2397 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0091 -0.6445 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0106 -0.0240 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7454 4.2770 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0271 3.8272 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8111 3.7340 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8476 0.3158 -2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4113 1.9726 -3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9779 1.6566 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1902 3.3065 3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0198 3.2876 3.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2419 3.8387 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1243 1.8177 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2407 0.5598 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6562 2.1799 2.8029 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 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 25 28 1 0 28 29 1 0 29 30 2 0 29 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 45 46 1 0 46 47 1 0 47 48 1 0 43 49 2 0 49 50 1 0 49 51 1 0 51 52 1 0 8 53 2 0 53 54 1 0 53 55 1 0 55 56 1 0 55 6 2 0 51 41 2 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 24 92 1 0 24 93 1 0 25 94 1 6 26 95 1 0 26 96 1 0 27 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 40117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 50129 1 0 50130 1 0 50131 1 0 52132 1 0 52133 1 0 52134 1 0 54135 1 0 54136 1 0 54137 1 0 56138 1 0 56139 1 0 56140 1 0 M END