HMDB0093124 RDKit 3D DG(12:0/0:0/22:0) 114113 0 0 0 0 0 0 0 0999 V2000 -15.7730 1.6945 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2140 1.4833 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8342 2.0789 -1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8799 1.4355 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5434 2.0669 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4837 1.5176 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3045 0.0646 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2935 -0.5587 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8494 -0.3222 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2912 1.0385 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7944 1.1770 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0634 0.8401 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0480 -0.4818 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5679 -1.6324 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 -2.8640 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7784 -3.0527 -1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3285 -3.2068 -1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 -2.1794 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2744 -0.9171 -1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 0.0067 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 -0.6013 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 0.3289 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 1.2057 -1.2268 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2968 0.1998 0.8651 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 0.9815 1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 0.6553 1.3100 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4637 1.5891 1.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1028 0.4296 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4557 -0.0272 -0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9231 -1.1898 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0928 -1.9497 1.0644 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3768 -1.5661 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2371 -0.6458 1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2104 0.7621 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5645 1.1615 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8290 0.9750 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4418 -0.2779 -1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9429 -1.3829 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0441 -1.3924 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1731 -0.6776 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1557 0.7937 1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2346 1.3740 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3772 0.8713 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8878 1.6886 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4049 2.6491 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8601 2.0738 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2660 0.4322 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9222 3.1593 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4449 2.0135 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2935 1.6877 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8973 0.3339 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6542 3.1574 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1458 1.9039 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5949 2.1219 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9795 1.6702 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0525 -0.2348 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2848 -0.4739 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5698 -0.4437 2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4520 -1.6988 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3488 -0.9075 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 -0.8941 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6002 1.5617 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6672 1.6253 2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3615 0.7157 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6207 2.2906 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4530 1.5546 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 1.2537 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9293 -0.8085 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2621 -0.4089 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3654 -1.7752 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6019 -1.4281 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3885 -3.7174 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7138 -2.9773 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0296 -2.2999 -2.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1494 -4.0187 -2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 -4.1302 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 -3.6314 -2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -2.6601 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 -1.9704 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 -0.3419 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 -1.1434 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 0.3071 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 0.9455 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 -1.5023 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 -0.9494 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 2.0810 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9904 0.9381 2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8881 -0.3131 1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4549 2.4340 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 1.3919 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 -0.3542 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4610 -2.5767 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7191 -1.6566 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7239 -0.6429 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2126 -1.0441 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8898 1.3266 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1941 1.2399 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7521 0.8244 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3353 2.3106 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5887 1.7506 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6259 1.5076 -2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7265 -0.7305 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3128 -0.0153 -2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3161 -2.1535 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1089 -2.0433 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0072 -1.1852 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2917 -2.5161 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1578 -0.9583 1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4286 -1.0228 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1735 1.2079 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4258 1.1217 2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1819 0.8368 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9881 2.4454 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2195 1.2614 0.9581 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 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 18 78 1 0 18 79 1 0 19 80 1 0 19 81 1 0 20 82 1 0 20 83 1 0 21 84 1 0 21 85 1 0 25 86 1 0 25 87 1 0 26 88 1 1 27 89 1 0 28 90 1 0 28 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 42114 1 0 M END