HMDB0061497 RDKit 3D PE(DiMe(13,5)/MonoMe(9,5)) 144145 0 0 0 0 0 0 0 0999 V2000 -17.6740 5.5623 -2.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3536 5.1327 -1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5213 3.9282 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1534 3.5486 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3170 2.3246 0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9407 1.9779 1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6891 0.9142 2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3289 0.9198 2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6835 -0.0764 3.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7951 1.9639 1.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3890 2.4310 1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5696 1.7650 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3195 0.3204 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5404 -0.1772 1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4073 -1.6855 1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7358 -2.2088 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3324 -1.7891 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4092 -2.2123 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0257 -1.8132 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 -2.1672 1.7947 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7239 -1.0375 -0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4346 -0.6785 -0.3988 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1128 0.8017 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 0.9518 -0.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 0.4308 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 -0.2266 0.7976 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 0.6263 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 0.0012 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 0.6025 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1634 -0.1309 1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4421 -0.1865 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4928 -0.9225 1.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7990 -1.1061 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5710 -1.9375 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7808 -2.2513 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4439 -1.0070 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6166 -1.3498 -2.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7967 -1.9890 -1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5945 -1.1581 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7231 -0.5377 -1.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2775 0.1409 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5370 0.9298 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2366 2.3520 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4473 3.0870 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3064 4.5346 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5281 5.3924 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5137 -0.0082 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7545 0.5555 2.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4418 -0.8403 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3689 -1.2857 1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -1.1738 -1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9883 -2.5477 -1.8453 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3747 -3.0609 -3.3376 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.7032 -2.0470 -4.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 -3.2845 -3.2604 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 -4.5347 -3.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9818 -5.4520 -2.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 -6.7355 -3.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5709 -7.7503 -2.1022 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.8211 2.5595 1.0714 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17 89 1 0 18 90 1 0 18 91 1 0 22 92 1 1 23 93 1 0 23 94 1 0 27 95 1 0 27 96 1 0 28 97 1 0 28 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 45125 1 0 45126 1 0 46127 1 0 46128 1 0 46129 1 0 48130 1 0 48131 1 0 48132 1 0 50133 1 0 50134 1 0 50135 1 0 51136 1 0 51137 1 0 55138 1 0 57139 1 0 57140 1 0 58141 1 0 58142 1 0 59143 1 0 59144 1 0 M END