2107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 13 14 13 28 8 9 19 6 25 26 5 6 15 16 7 9 11 17 8 10 12 18 13 23 20 21 22 14 24 14 27 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 6 3 4 11 17 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 -3.0553 -0.3273 3.9617 2.053 0.9033 2.8678 -0.4274 -1.1789 0.9332 -1.0664 3.4658 -2.5432 -2.4305 -3.1557 2.7218 1.6976 2.2079 1.7364 -0.5948 4.1035 4.0757 2.6853 -0.5039 -3.1086 4.4463 3.5796 -4.2153 -2.4082 -2.4224 2.3325 -1.6955 -0.3045 0.5498 -0.8329 0.1155 1.2533 1.9173 -1.1403 0.2988 1.1978 -1.211 -0.0586 0.2559 -1.1587 -1.4277 2.6336 3.2921 -0.0981 0.9726 0.8898 -2.0412 2.0944 -2.091 -2.4837 -0.1298 -3.1123 -0.0608 0.0255 0.1164 0.8695 0.5099 -0.34 0.2537 -0.0475 0.3616 0.2491 -1.1758 -0.354 -0.0557 -0.352 1.538 1.4616 -0.9837 0.465 -0.1447 -1.9745 -0.5637 -1.6647 0.4786 -0.585 -0.6884 0.6373 -0.5866 0.1655 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000083B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 15.0786 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18339656593620346460 11127187 94 18409167679904730463 11206711 2 18261663840131561469 11769659 78 18272085045483232095 12032990 46 18410855482004061451 13296908 3 18342171202250667618 14115302 16 18261957340848006308 14128692 85 18336830878480083373 14911166 2 18337379449394590461 161256 15 18194399120036869441 16945 1 18337379449152023153 17990270 104 18266733778214819801 18186145 218 16008753506859614010 20201158 50 18201436922320526726 20281407 28 18343303669310257402 20281475 54 18412549820526535578 20645476 183 17677893431331566203 20645477 70 17905594855309851831 20711983 138 18131628959026815489 20871998 22 18339920544840196003 20871999 31 18334858329060818967 21501502 16 18339366369573824285 22213442 358 18340486767711761892 22721475 48 18273217477945602710 23382010 3 17168711963067018818 23552423 10 18188487016139353377 23557571 272 18059011662795834272 23559900 14 18269264674405788514 2748010 2 18265600156199592809 7364860 26 18054788656822583312 81228 2 17629490691936504240 8809292 202 18408886226334589635 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 272.28 5.88 2.19 0.83 2.87 0.04 -0.06 -3.05 -1.31 -0.78 0.07 0.46 0.05 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 583.463 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 152.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 11 9 4 5 8 7 3 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.53 10 -0.15 12 -0.15 13 0.08 14 -0.15 18 0.15 19 0.27 2 0.03 23 0.15 24 0.15 25 0.36 26 0.36 27 0.15 28 0.45 3 -0.99 4 0.18 5 -0.18 6 0.27 8 -0.15 9 -0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 5 2 5 7 8 9 rings 6 7 8 10 12 13 14 rings 14 1 0 1 0 0 0 0 1 8