HMDB0061503 RDKit 3D PE(DiMe(9,3)/MonoMe(11,3)) 126127 0 0 0 0 0 0 0 0999 V2000 14.0577 1.2698 1.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7301 0.5567 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7435 0.3788 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5597 -0.4253 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4056 -1.8126 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1590 -2.1427 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5427 -3.4899 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5881 -0.9476 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2334 -0.7665 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2429 -0.8915 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5643 0.1803 -1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4690 1.5722 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0959 1.9336 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0986 1.8543 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 2.2285 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 1.4081 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8998 -0.0345 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0745 -0.2448 -1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 0.2809 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 0.3369 -2.3173 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 0.7255 -0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2031 1.2371 -0.0369 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1691 2.6553 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 3.2396 0.5009 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 3.4657 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 3.0911 -1.7282 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5329 4.0927 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6767 3.1140 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6308 2.5134 -2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7635 1.6761 -2.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1897 0.4835 -1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7489 0.6171 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9767 1.4381 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2243 0.9977 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8423 -0.2441 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7952 -0.2347 0.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1871 -1.4327 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2389 -1.8054 1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7634 -0.5308 2.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3679 0.3712 1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4808 -2.2991 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5788 -3.7623 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6222 -1.5300 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7239 -2.1403 -1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 0.3500 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 0.7712 0.9866 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -0.3395 2.0193 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.6565 0.3959 3.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4239 -1.0843 1.2441 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0276 -1.5557 2.4857 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -2.7546 1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 -3.8701 2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8853 -5.0545 1.4988 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4555 0.0232 0.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9809 1.0383 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5739 1.0129 2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1104 2.3784 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5455 1.2024 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1064 -0.4412 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1976 -0.0305 -1.5922 H 0 0 0 0 0 0 0 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80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 18 85 1 0 22 86 1 6 23 87 1 0 23 88 1 0 27 89 1 0 27 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 33101 1 0 33102 1 0 34103 1 0 34104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 40111 1 0 42112 1 0 42113 1 0 42114 1 0 44115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 49120 1 0 51121 1 0 51122 1 0 52123 1 0 52124 1 0 53125 1 0 53126 1 0 M END