HMDB0092960 RDKit 3D DG(10:0/0:0/8:0) 66 65 0 0 0 0 0 0 0 0999 V2000 8.2023 2.9190 2.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 2.8766 1.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3849 1.4321 1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3237 1.0152 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3111 -0.3129 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1839 -0.8878 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9598 -1.0972 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8427 -1.7402 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -1.8893 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5346 -2.5188 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 -2.8157 -1.9991 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 -2.7681 -0.2036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7779 -3.3301 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -2.4098 -1.9531 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3450 -2.9018 -2.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -1.0460 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3677 -0.9772 -0.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 -1.1563 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1854 -1.4144 -1.6945 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6142 -1.0436 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1507 0.3919 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 0.6431 1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5678 2.0705 1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2867 2.3612 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5115 1.4759 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1579 1.8511 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9649 3.0308 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2952 3.8428 3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4440 2.0783 3.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1220 3.2603 2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7166 3.5398 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3248 1.5795 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4690 0.8226 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3708 1.1488 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3606 1.7860 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6454 -1.0701 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2545 -0.3696 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5180 -1.9264 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -0.3836 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1428 -1.8338 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 -0.2144 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 -2.7211 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 -1.1313 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -0.8941 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 -2.5470 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 -4.3596 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 -3.4029 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3725 -2.3536 -2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 -3.3645 -3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 -0.7370 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5345 -0.2590 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4511 -1.7721 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0189 -1.2400 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6498 0.4911 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 1.0500 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5247 0.5233 2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9238 -0.0813 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6408 2.7080 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2421 2.3342 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5838 3.4364 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6775 2.2435 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2524 0.4102 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1949 1.7332 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5004 0.9520 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9890 2.5634 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4328 2.3996 -1.7942 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 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 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 1 27 1 0 1 28 1 0 1 29 1 0 2 30 1 0 2 31 1 0 3 32 1 0 3 33 1 0 4 34 1 0 4 35 1 0 5 36 1 0 5 37 1 0 6 38 1 0 6 39 1 0 7 40 1 0 7 41 1 0 8 42 1 0 8 43 1 0 9 44 1 0 9 45 1 0 13 46 1 0 13 47 1 0 14 48 1 6 15 49 1 0 16 50 1 0 16 51 1 0 20 52 1 0 20 53 1 0 21 54 1 0 21 55 1 0 22 56 1 0 22 57 1 0 23 58 1 0 23 59 1 0 24 60 1 0 24 61 1 0 25 62 1 0 25 63 1 0 26 64 1 0 26 65 1 0 26 66 1 0 M END