HMDB0061478 RDKit 3D PE(DiMe(11,3)/MonoMe(13,5)) 144145 0 0 0 0 0 0 0 0999 V2000 -16.9701 0.2535 3.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5339 -0.2675 3.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9989 -0.3224 2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2243 1.0317 1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7737 0.8763 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3289 0.5442 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7772 -0.6850 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4327 -0.5053 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4933 -1.4775 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2254 0.8762 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9255 1.6014 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5379 1.7578 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3940 0.5183 -1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2228 -0.3628 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9530 0.4509 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0031 -0.3190 -2.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 -1.5579 -1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5006 -1.2728 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 -0.0301 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8371 -0.2537 -1.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 1.1677 -2.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 1.4109 -2.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 1.5600 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 2.3812 -0.7793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 0.2706 -0.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 -0.3035 0.2286 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6455 -0.2641 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 -0.8117 -0.2412 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 -1.4460 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -2.8180 -0.7797 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8325 -1.2256 -1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 0.2195 -1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9951 1.0741 -1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0889 0.9498 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4061 1.5649 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6389 0.8887 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 -0.5301 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5384 -0.4905 1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4744 0.0400 2.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4499 1.1241 2.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7746 0.5369 2.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3911 0.8052 1.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5432 0.0563 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4563 0.2456 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5225 1.1637 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2183 2.0567 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5739 -0.7143 2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4611 -1.8053 2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4335 -0.3901 2.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2125 -0.8022 4.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -1.8642 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -1.6272 -1.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3774 -2.4751 -2.9124 P 0 0 0 0 0 5 0 0 0 0 0 0 0.2071 -3.7957 -3.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 -1.6360 -4.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -1.5664 -3.7695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 -0.3194 -3.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 0.9896 -3.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6145 2.1823 -2.7799 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3707 1.3968 0.4811 O 0 0 0 0 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-3.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 2.1062 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 2.8436 -2.3631 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 2 0 7 8 1 0 8 9 1 0 8 10 2 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 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 43 47 2 0 47 48 1 0 47 49 1 0 49 50 1 0 26 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 53 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 10 60 1 0 60 6 1 0 49 41 2 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 7 72 1 0 9 73 1 0 9 74 1 0 9 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 17 89 1 0 18 90 1 0 18 91 1 0 19 92 1 0 19 93 1 0 20 94 1 0 20 95 1 0 21 96 1 0 21 97 1 0 22 98 1 0 22 99 1 0 26100 1 1 27101 1 0 27102 1 0 31103 1 0 31104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 34110 1 0 35111 1 0 35112 1 0 36113 1 0 36114 1 0 37115 1 0 37116 1 0 38117 1 0 38118 1 0 39119 1 0 39120 1 0 40121 1 0 40122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 46129 1 0 48130 1 0 48131 1 0 48132 1 0 50133 1 0 50134 1 0 50135 1 0 51136 1 0 51137 1 0 55138 1 0 57139 1 0 57140 1 0 58141 1 0 58142 1 0 59143 1 0 59144 1 0 M END