HMDB0061500 RDKit 3D PE(DiMe(9,3)/DiMe(13,5)) 141142 0 0 0 0 0 0 0 0999 V2000 16.7925 -1.0285 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7848 0.2663 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6698 1.1901 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7548 1.5704 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6377 2.5035 1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3143 1.8433 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4361 2.0831 0.3364 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4109 1.3019 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1851 1.2598 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3021 0.1127 -1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2136 -0.0526 -2.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8555 -0.3882 -1.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9985 0.4698 -1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6182 -0.2643 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 0.4808 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3316 -0.2556 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 -0.4080 -1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4193 -1.1841 -1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 -1.3046 -2.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5566 -0.0075 -3.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 0.6112 -2.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.7539 -3.0664 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 -0.0957 -1.7787 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3158 0.3701 -1.0499 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9938 0.5637 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2304 1.0171 1.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4544 1.2854 2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 1.1245 3.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 1.7503 2.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7405 0.6162 2.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0888 0.8921 3.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8895 1.9373 2.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0699 1.6797 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6911 0.3750 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8057 0.3248 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7415 1.3024 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1687 1.0432 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9838 0.2966 -1.5508 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1717 0.2040 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3176 -0.5549 -1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4608 -1.9460 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6166 -2.0087 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1497 0.9216 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2754 1.1462 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8532 1.4579 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4841 2.3399 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 -0.6281 -1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9689 -0.9778 -2.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1902 -2.1110 -2.2047 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.5844 -1.5299 -2.2375 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0489 -3.0170 -3.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 -3.2232 -0.9568 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8367 -3.0012 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6098 -4.0039 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 -3.9231 1.7135 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6030 0.4923 1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6473 -0.5375 2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8212 0.8404 2.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3836 0.1923 3.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9403 -1.1357 0.7328 H 0 0 0 0 0 0 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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 27 28 2 0 27 29 1 0 29 30 1 0 30 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 39 43 2 0 43 44 1 0 43 45 1 0 45 46 1 0 24 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 8 56 2 0 56 57 1 0 56 58 1 0 58 59 1 0 58 6 2 0 45 37 2 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 17 87 1 0 17 88 1 0 18 89 1 0 18 90 1 0 19 91 1 0 19 92 1 0 20 93 1 0 20 94 1 0 24 95 1 6 25 96 1 0 25 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 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