HMDB0061480 RDKit 3D PE(DiMe(11,5)/DiMe(11,3)) 141142 0 0 0 0 0 0 0 0999 V2000 15.8298 2.4269 -1.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5624 1.3025 -2.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1700 0.0083 -2.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9100 0.1317 -1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5594 -1.2224 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3032 -0.9721 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0812 -1.2994 -0.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2131 -0.9207 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7448 -1.1614 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2698 -2.3332 1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3018 -2.4129 2.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5843 -1.5877 3.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1524 -1.4594 3.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2508 -0.8162 2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0841 -1.2872 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9695 -0.5066 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 0.9417 0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2869 1.7368 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 1.6980 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 2.5675 0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 0.7947 1.4167 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2009 0.6279 1.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 0.2703 0.9875 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2719 -0.9562 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -1.2439 -0.7703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 -2.5376 -1.7216 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.3443 -3.6929 -0.8804 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 -2.1041 -2.8043 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 -3.0707 -2.6385 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2634 -3.2351 -1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5237 -3.6528 -2.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6082 -3.7983 -1.4919 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 1.2567 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 1.6493 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 1.0372 -0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2623 2.7153 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 2.8861 -2.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7419 3.1832 -1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9976 3.3528 -2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2409 3.5823 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5199 2.4138 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7965 2.5902 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9860 2.7532 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2205 1.6832 -1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5203 0.3085 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7889 0.0445 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9133 -0.4009 -1.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8749 -0.5450 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2717 -1.0263 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3957 -2.4659 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4106 -3.3702 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4275 -0.1901 1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1647 -0.1867 2.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0827 0.1887 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2273 0.6264 2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9454 -0.3055 1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5190 0.3427 2.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2969 -0.3246 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4442 0.2319 1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6237 2.0759 -0.9019 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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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 23 33 1 0 33 34 1 0 34 35 2 0 34 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 48 49 1 0 49 50 1 0 50 51 1 0 48 52 2 0 52 53 1 0 52 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 54 46 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 22 91 1 0 22 92 1 0 23 93 1 1 24 94 1 0 24 95 1 0 28 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 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 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 49123 1 0 49124 1 0 50125 1 0 50126 1 0 51127 1 0 51128 1 0 51129 1 0 53130 1 0 53131 1 0 53132 1 0 55133 1 0 55134 1 0 55135 1 0 57136 1 0 57137 1 0 57138 1 0 59139 1 0 59140 1 0 59141 1 0 M END