HMDB0061544 RDKit 3D PE(MonoMe(9,5)/DiMe(11,5)) 138139 0 0 0 0 0 0 0 0999 V2000 11.8111 4.3163 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2240 4.4175 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2510 3.4904 1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1076 2.0629 1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8342 1.0094 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5439 0.9139 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1792 1.2845 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8443 0.9954 -1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0567 1.2462 -2.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4350 0.4434 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0580 -0.0568 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8834 -1.3980 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5937 -2.0647 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3525 -1.3875 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 -1.1394 -2.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4304 -2.3264 -3.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 -3.4226 -3.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 -3.1989 -3.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1882 -2.2798 -2.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 -1.6484 -3.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 -1.9669 -1.6422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -1.0589 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 -0.9306 0.4308 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5988 -2.2729 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 -3.2461 0.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 -4.7018 1.3690 P 0 0 0 0 0 5 0 0 0 0 0 0 2.5010 -4.5183 2.8453 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 -5.7635 0.7029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7451 -5.4357 1.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 -5.5641 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -6.2373 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 -5.4105 0.2655 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 -0.0623 1.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 1.1206 1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 1.4547 1.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3312 2.0597 2.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 1.5610 2.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8476 1.2678 1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 0.7340 2.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 1.7335 2.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3173 1.0783 3.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2087 1.9538 3.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5799 3.2509 3.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3007 3.0628 2.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5550 2.2773 2.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3315 2.0535 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3488 0.9182 0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1372 1.0713 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4282 0.0161 -1.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8257 -0.5334 -1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1612 -1.6101 -2.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5585 -2.1012 -2.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5077 -0.9330 -2.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6379 2.3532 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5601 2.9901 -1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1071 2.9940 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4002 4.4034 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4275 0.4065 0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5427 3.6987 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8582 5.3700 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 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1 0 49123 1 0 50124 1 0 50125 1 0 51126 1 0 51127 1 0 52128 1 0 52129 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 M END