HMDB0094450 RDKit 3D DG(i-22:0/0:0/i-15:0) 123122 0 0 0 0 0 0 0 0999 V2000 -15.2101 2.3452 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9139 1.0346 1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2542 0.3038 2.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0274 0.1676 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6625 0.6191 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5247 1.8676 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0303 2.1671 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4589 1.0800 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0077 1.4228 -1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1910 1.5179 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7748 1.8416 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8673 0.8730 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1588 0.3688 -2.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1623 -0.4108 -3.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 -1.6638 -2.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -1.6504 -1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1993 -3.0648 -1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 -3.1631 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5209 -2.6913 1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 -1.2527 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 -0.4302 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 -0.8918 1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 -1.5887 2.8043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 -0.5589 1.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 -0.9268 2.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 -2.4077 2.1308 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2731 -3.1091 2.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3765 -2.7876 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 -2.1815 -0.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7604 -2.4583 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9816 -3.2756 1.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 -1.8335 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7579 -1.2219 0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0404 -0.6005 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7556 0.4520 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 1.2268 -1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9582 0.5978 -2.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7919 -0.4613 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5067 -0.1117 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4854 1.0401 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0971 1.2431 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0960 2.3525 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2586 2.0972 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9844 0.8134 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2588 3.2149 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0403 2.3607 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3311 2.5385 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7226 3.1910 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4739 1.2315 2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2186 -0.6929 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0724 0.8537 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4615 0.1161 3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5123 -0.1164 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9268 -0.8478 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0872 0.7199 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1317 -0.2419 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7867 2.7407 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0123 1.8852 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5783 2.2794 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0184 3.1160 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0087 0.9348 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3794 0.1052 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0268 2.4481 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7142 0.7449 -2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6337 2.2817 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2403 0.5744 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3175 2.1363 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6639 2.8463 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8268 1.2479 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8789 -0.0476 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5385 1.1768 -3.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0335 -0.3988 -2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 0.2840 -3.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6174 -0.5659 -4.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0190 -2.2197 -3.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4159 -2.4225 -2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2607 -1.3976 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8036 -1.0280 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1633 -3.6425 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8026 -3.5154 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 -4.2523 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 -2.6624 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 -3.1063 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 -3.1949 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6515 -1.1939 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 -0.7251 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 0.6292 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -0.5211 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 -0.4163 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 -0.5769 3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 -2.6769 2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 -3.9651 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 -3.8885 0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -2.3925 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5059 -2.6409 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5186 -1.0765 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 -0.4429 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9518 -1.9704 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6580 -1.4487 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4941 -0.1199 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0648 1.1953 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0879 0.0301 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2939 1.9109 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3987 1.9962 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6107 0.2115 -3.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6887 1.4202 -2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6714 -0.5823 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4092 -1.4763 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1452 -1.0061 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8316 0.0219 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2356 0.8092 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8843 1.9568 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5831 0.2981 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2735 1.4651 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6527 3.3197 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4995 2.4600 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9622 2.0367 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8583 0.6024 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0734 0.8748 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5943 -0.0602 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0881 4.0716 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3160 2.8880 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1849 3.6178 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 42 43 1 0 43 44 1 0 43 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 16 78 1 0 17 79 1 0 17 80 1 0 18 81 1 0 18 82 1 0 19 83 1 0 19 84 1 0 20 85 1 0 20 86 1 0 21 87 1 0 21 88 1 0 25 89 1 0 25 90 1 0 26 91 1 1 27 92 1 0 28 93 1 0 28 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 44118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 45123 1 0 M END