HMDB0061552 RDKit 3D PS(DiMe(11,3)/DiMe(11,3)) 138139 0 0 0 0 0 0 0 0999 V2000 12.8189 1.4722 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5589 1.5519 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8639 1.1014 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5940 1.2000 -1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2552 2.1285 -2.4657 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0475 1.9203 -2.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4010 2.8228 -3.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5311 3.8225 -3.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 3.2481 -2.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 4.3820 -1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5198 4.0861 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3015 3.4161 -1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3137 2.0466 -1.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8771 1.0136 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8302 -0.3592 -1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 -1.4279 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7762 -1.6093 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2681 -2.4443 1.4331 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 -0.8964 0.9873 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 -0.9020 2.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 -2.0800 2.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 -3.4262 2.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 -4.2810 2.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2692 -5.8568 3.1374 P 0 0 0 0 0 5 0 0 0 0 0 0 2.6250 -5.9638 3.7436 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -6.5937 1.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 -6.6972 4.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 -7.9226 4.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 -8.6140 5.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 -9.9064 5.7420 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 -8.7656 4.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1709 -7.7564 3.9231 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1201 -10.0219 4.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -2.2559 1.3984 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 -2.2063 1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -1.9941 3.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 -2.3870 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 -2.0504 1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6798 -0.5991 1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8955 -0.1721 2.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2048 -0.3894 1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4593 0.2659 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3289 1.7737 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6992 2.2240 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5706 3.7239 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0368 4.0113 -2.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4878 3.6051 -2.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9987 2.5495 -2.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3256 2.5296 -2.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2180 1.4405 -3.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6115 0.5476 -2.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3443 1.1640 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6772 3.7011 -2.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0465 4.2018 -1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5187 4.3925 -1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3960 5.7224 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5690 0.7603 -2.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2799 0.0702 -2.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5492 0.3055 -1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4944 -0.9083 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 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