441581 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 29 30 31 32 33 34 35 8 8 8 8 8 8 8 8 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 12 13 13 15 9 29 10 30 11 31 14 33 16 19 19 10 11 20 12 21 13 22 14 23 24 25 26 16 27 28 17 32 18 34 19 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 9 3 10 11 20 1 1 10 4 9 12 21 1 1 11 5 13 9 22 2 1 12 1 10 14 23 1 1 13 1 2 11 24 1 1 16 7 17 15 32 2 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 29 30 31 32 33 34 35 0.9452 -0.4866 4.1394 4.5948 1.7602 1.1475 -3.8813 -5.6071 3.2584 3.3231 1.8393 2.222 0.8154 2.1923 -1.4975 -2.8524 -3.1071 -4.1527 -4.6528 3.6283 3.2304 1.5965 2.3657 0.94 1.9916 3.1322 -1.3794 -1.4301 5.0279 4.6832 1.9738 -2.9818 0.3187 -2.5264 -4.5714 0.7085 -1.1108 -1.7601 1.009 -2.795 3.4249 0.0248 1.155 -0.9927 0.4616 -1.5489 1.2939 -0.5945 2.7209 -0.2751 -0.8695 -0.9902 -0.2596 0.3979 -1.0924 0.498 -1.7529 1.3447 -0.5442 2.7392 3.246 -0.1939 0.7408 -1.3739 0.9876 -2.6352 -1.8414 2.9469 -1.6026 -0.1556 -0.0279 0.2621 -0.783 -0.0901 0.6131 0.341 0.9309 -0.0899 0.0387 -0.4282 -0.0784 0.2331 0.5362 -0.3051 0.8038 0.4838 -0.9678 -1.3401 -0.1321 1.0666 -1.5207 -1.128 1.3211 1.6266 -1.3815 -0.1127 1.8915 0.3939 -0.6971 0.8781 1.5482 0.9728 0.1666 -1.6428 -2.3256 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BCED00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.1736 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.036 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18409730660017939482 116883 192 18198348355666798676 12236239 1 17989488507283868875 12730499 353 18186526492787306171 13134695 92 18410008823690831780 14251717 144 18411417328124624270 14252887 29 11314292946058283888 15210252 30 17894641357017303396 1601671 61 18334575780695958884 18186145 218 18040991852221279939 18335252 114 18268138766057250237 200 152 18059855069306851667 20606313 2 18410294731184587458 20645476 183 18131062779817598847 20645477 56 17967531290337125499 20645477 70 18341615892954947374 21120745 212 15947352095734571378 21478907 32 17905891379735760490 21639500 275 18338229495888104541 21709351 56 18339639061215600119 221357 26 18336259042814411445 22289505 5 18263075535515039125 2255824 54 18411698811538379658 22892500 29 18335979843695230614 231179 274 17967526891494035946 23402655 69 18342176669680712399 23559900 14 18412824694481650682 25 1 18261109703155931130 3060560 45 18342177769635887342 4072396 5 18335126588982407170 474 4 18337389447645724393 5281201 14 18409732893506363695 543358 83 18411139095494540971 633830 44 18261107495716846743 6443956 14 18410016511777354076 7471813 234 17917988365077065584 8272917 22 18341051809425520063 84936 182 17985544700144793577 9971528 1 18272366460657292384 9981440 41 17550092010778429536 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 344.06 10.08 2.61 0.92 9.04 1.44 0.11 1.18 1.85 -2.99 -0.14 0.62 -0.15 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 713.068 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 194.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 25 4 13 31 16 17 22 32 23 20 30 24 7 14 28 3 11 5 21 10 12 9 1 26 15 19 27 29 6 8 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.56 14 0.28 15 0.28 16 0.42 17 -0.29 18 -0.14 19 0.71 2 -0.56 29 0.4 3 -0.68 30 0.4 31 0.4 33 0.4 34 0.15 35 0.15 4 -0.68 5 -0.68 6 -0.68 7 -0.43 8 -0.57 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 5 7 16 17 18 19 rings 6 1 9 10 11 12 13 rings 19 6 6 0 0 0 0 0 1 1