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Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.667 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13110955453232874514 10076449 9 18343591724973417942 10319688 67 12319444477216673110 10692045 39 14117526407132751612 11646440 116 10447649144929084843 117089 54 17700143102126100030 11963148 33 18041266725480823594 12011746 2 17967527978331654819 12236239 1 18342171215763531289 13533116 47 18060135470884851048 13617811 41 17458345226520927244 13673619 4 18341894074324491312 13782708 43 18343299262562996390 14028597 1 14548744971504654566 14117953 113 18187355542129975495 14251764 18 14979952584236018738 14251764 30 18342459240201248002 14556957 393 15647623250528360766 14767858 380 16805326574396469202 14904525 67 11026055968653407575 14955137 171 18413388756552104544 15131766 46 16484130782139357016 15183329 4 17313105245853833242 15276724 80 12685356432419386743 15352257 5 18273216395936247406 15361156 5 17168145646365691463 15510800 12 18409176527833434851 16994733 274 12468643854319796998 173720 79 14549017689132069824 18222031 100 17894624868257778928 20028762 73 18336540603110511634 21267235 1 18114184155539373297 21315759 40 16988559130366020787 21424621 283 9871751299286102884 21682296 61 18272656709983455658 23522609 53 17096941157044643996 23559900 14 17968932132633820745 23569943 247 18054513513097724362 23576562 1 16733838630482479103 3004659 81 17167857591003399537 335352 9 17822005407594609749 4340502 62 16128657474345356468 437815 12 18411703183667160408 46194498 28 18334577933091837508 474113 269 17489580152637079061 504579 68 17240203231127960894 5104073 3 14548433882917692178 5265222 85 14634878560719176161 563151 248 16487248880992648846 59755656 215 18186799149874437178 9831232 110 18411136901399677958 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 570.36 21.39 2.65 1.72 0.18 0.2 0.22 -17.16 7.01 -2.21 0.64 -0.85 -0.09 2.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1167.254 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 7 8 3 4 5 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.68 12 0.14 15 -0.15 18 -0.15 20 -0.14 21 0.14 24 -0.14 25 0.28 26 0.14 28 -0.3 4 0.14 50 0.15 55 0.15 70 0.15 71 0.15 72 0.4 9 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 14 hydrophobe 3 19 22 23 hydrophobe 5 2 3 4 5 6 rings 5 8 13 16 17 19 hydrophobe 6 2 4 7 9 11 12 rings 6 20 21 24 25 26 27 rings 28 5 5 0 2 2 0 0 1 1