HMDB0061518 RDKit 3D PE(MonoMe(11,3)/DiMe(13,5)) 144145 0 0 0 0 0 0 0 0999 V2000 14.2461 3.6408 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6897 2.9966 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8181 2.0616 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6046 0.9274 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6123 -0.1139 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2115 0.2388 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5414 0.2933 -1.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2939 0.6326 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2551 0.7793 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4412 -0.4918 -1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3773 -0.5768 -2.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3411 0.4780 -2.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6412 0.4730 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0501 -0.8522 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3215 -0.8824 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0766 0.0363 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3998 -0.0372 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 0.7076 1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 0.4149 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 0.8242 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2743 0.2072 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5497 0.3721 -2.5117 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 -0.5929 -0.5882 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2647 -1.2098 -1.2249 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5378 -1.0491 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 0.1907 -0.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6813 1.2716 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 1.2278 1.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5036 2.5295 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4591 2.3460 1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3233 1.1063 1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2976 0.8595 2.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0723 -0.3670 2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0365 -0.6136 1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6910 -0.5065 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8939 -1.0311 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1691 -0.3104 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0825 1.1530 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4300 1.7726 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3043 2.1011 -1.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3758 2.6106 -1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6149 3.1159 -1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5830 1.9762 -1.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9596 1.3764 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1865 2.6166 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9430 2.0812 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3066 1.8887 1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 -2.7445 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 -3.0345 -1.9167 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6546 -4.7304 -1.7882 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.6733 -5.4604 -2.5859 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8927 -5.1689 -2.3191 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8331 -5.1524 -0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3889 -6.4564 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 -6.8429 1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 -6.7924 2.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1223 0.8183 0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8708 1.2131 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3234 0.5768 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6159 0.6532 2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2632 4.7581 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9210 3.3279 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2235 3.3389 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8064 2.5716 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0506 3.8590 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1823 1.6329 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6950 2.6974 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3036 1.3428 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5947 0.3898 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9260 -0.6654 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6971 -0.9059 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 1.6720 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8053 0.8119 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0439 -0.6320 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1118 -1.3950 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9069 -0.5366 -3.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8644 -1.5679 -2.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5998 0.3961 -3.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8632 1.4739 -2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9143 1.3035 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3855 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1 0 19 92 1 0 19 93 1 0 20 94 1 0 20 95 1 0 24 96 1 6 25 97 1 0 25 98 1 0 29 99 1 0 29100 1 0 30101 1 0 30102 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 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 44125 1 0 45126 1 0 47127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 52132 1 0 54133 1 0 54134 1 0 55135 1 0 55136 1 0 56137 1 0 56138 1 0 58139 1 0 58140 1 0 58141 1 0 60142 1 0 60143 1 0 60144 1 0 M END