HMDB0061557 RDKit 3D PS(DiMe(11,3)/MonoMe(11,3)) 135136 0 0 0 0 0 0 0 0999 V2000 -14.0452 1.1926 2.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1339 2.6950 2.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7449 3.2686 2.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7552 2.6508 1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4490 3.1568 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4953 2.2802 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8535 2.4209 -1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2776 1.3084 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3358 0.1653 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0113 -0.8308 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2397 -2.0628 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9050 -1.8419 -1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9698 -1.1708 -2.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7198 -1.0508 -3.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5163 -0.3852 -2.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8386 -1.0541 -1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5986 -0.2814 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8965 1.1067 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 1.7070 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5522 2.8900 0.2539 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 0.9942 -0.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 1.5509 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 1.4772 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 0.1311 -1.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 -0.2509 -2.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1919 0.7375 -3.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 -1.6486 -2.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 -2.5582 -2.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 -2.5184 -2.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1325 -1.5526 -1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 -0.1244 -2.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1305 0.7009 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1631 0.5389 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3525 1.4031 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5082 1.2729 1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6545 2.0964 2.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9554 1.7768 1.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8746 0.9345 2.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9048 0.8724 1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1605 0.0625 1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2599 1.0117 2.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5432 0.2115 2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6508 1.7335 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5176 2.0030 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4070 2.3138 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7937 3.3224 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 0.7744 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 -0.5380 0.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 -1.5160 2.1460 P 0 0 0 0 0 5 0 0 0 0 0 0 2.5829 -1.2244 2.5028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 -1.3038 3.4899 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 -3.1325 1.6557 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 -3.3560 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 -4.8136 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 -5.0817 -0.2493 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 -5.0990 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 -4.9511 0.8874 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 -5.5577 -1.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0437 1.5663 2.0248 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6477 1.0136 3.7556 H 0 0 0 0 0 0 0 0 0 0 0 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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 22 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 54 56 1 0 56 57 2 0 56 58 1 0 8 59 1 0 59 4 1 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 5 67 1 0 7 68 1 0 7 69 1 0 7 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 23 92 1 0 23 93 1 0 27 94 1 0 27 95 1 0 28 96 1 0 28 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 33106 1 0 33107 1 0 34108 1 0 34109 1 0 35110 1 0 35111 1 0 36112 1 0 36113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 42120 1 0 44121 1 0 44122 1 0 44123 1 0 46124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 51129 1 0 53130 1 0 53131 1 0 54132 1 0 55133 1 0 55134 1 0 58135 1 0 M END