HMDB0061474 RDKit 3D PE(DiMe(11,3)/DiMe(9,3)) 129130 0 0 0 0 0 0 0 0999 V2000 -14.7130 2.8629 2.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7174 3.1708 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3075 3.1440 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6352 1.8279 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7025 1.5488 1.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3261 0.2750 1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2854 -0.3266 2.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0062 -0.5904 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4062 0.6404 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1490 0.2279 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4841 1.3721 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1798 0.8311 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6237 1.9602 -2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3069 1.8065 -2.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0285 0.6406 -3.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9161 -0.6317 -2.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 -0.3368 -1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 0.3210 -2.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7444 -0.7272 -0.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6384 -0.3697 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -0.9646 0.0003 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7798 -2.4060 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 -2.8969 0.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 -4.4569 0.9895 P 0 0 0 0 0 5 0 0 0 0 0 0 3.7044 -4.7217 1.2769 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 -4.6576 2.5131 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6006 -5.6321 -0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 -5.3331 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 -6.3387 -2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 -7.6727 -2.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6335 -0.2637 0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6676 0.4338 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 0.4335 -0.9745 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6658 1.1590 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7039 1.8245 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4663 0.8466 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4238 1.5981 -1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 0.5851 -2.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9386 -0.3980 -1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1372 -0.0477 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1093 0.8830 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5683 0.9453 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3958 1.8977 0.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5804 1.6598 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7603 2.5446 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9679 3.4836 1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1494 2.8335 3.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4724 0.4764 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5341 -0.2049 2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1624 -0.0036 1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6341 -1.2583 2.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0765 -0.2884 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9998 -1.7100 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9053 0.6909 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8983 0.5153 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9776 3.5423 2.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6961 2.9867 2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3965 1.7975 2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3451 2.4217 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0823 4.2068 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 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1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 20 83 1 0 20 84 1 0 21 85 1 6 22 86 1 0 22 87 1 0 26 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 30 93 1 0 30 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 45111 1 0 45112 1 0 46113 1 0 46114 1 0 47115 1 0 47116 1 0 47117 1 0 49118 1 0 49119 1 0 49120 1 0 51121 1 0 51122 1 0 51123 1 0 53124 1 0 53125 1 0 53126 1 0 55127 1 0 55128 1 0 55129 1 0 M END