57345616 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 17 17 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 17 18 18 19 19 20 20 16 21 17 8 13 12 32 12 8 9 22 23 12 24 10 11 14 25 15 26 17 18 16 27 16 28 19 20 29 21 30 21 31 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 8 4 7 12 24 1 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 5.3624 -4.6474 -3.2686 -0.6411 -0.3154 -1.8493 1.4177 0.0227 2.3983 3.165 2.5487 -0.8207 -1.5756 4.0823 3.466 4.2328 -2.9012 -1.2 -3.8513 -2.1499 -3.4756 1.3505 1.8118 0.1052 3.0551 1.9566 4.6722 3.572 -0.1683 -4.8803 -1.8421 -0.8686 2.6356 3.1917 -0.9679 -0.7477 -3.4247 -3.0074 -1.8765 -1.4798 -0.7557 -0.5804 0.1174 -2.7007 0.1691 0.4676 1.1655 1.3406 0.0458 1.227 0.9804 2.1617 2.0385 -2.2294 -2.728 -0.9046 -1.2522 -0.0071 0.5927 1.8386 1.3495 0.8715 2.9834 -4.2093 -0.0428 -0.9428 1.5992 0.7921 -1.5712 0.0491 0.2793 -0.2308 0.2002 -0.9519 1.2775 -0.539 0.3873 -1.0265 1.203 0.0511 0.8034 -0.4407 0.3918 -0.8523 -0.436 1.3176 -0.2904 -1.1619 -1.7992 2.1803 -1.9309 2.0499 -0.7591 0.7242 -1.4939 -1.7726 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036B065000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.5295 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.513 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18129679593798992210 10498660 4 18409451358252956816 10871710 139 18048319143521246692 11595378 159 18115298020520747282 12173636 292 18412258437070790399 12403259 415 18338246976431574397 12730499 353 18195812869358674353 12788726 201 18120357998490826723 12969540 114 18341885273672699429 13583140 156 17095788997432965720 13965767 371 17895462658075134532 14123255 52 18410292501948919772 14251764 30 12462707642792604181 14251764 75 18341056215846129809 14341114 328 16515694359463694532 14468879 13 18261678077995822049 14528608 73 18269263583152169445 14848178 96 18195243321877115649 14957384 54 18188195542747920096 17134986 127 18340485561021351582 17357779 13 17628337578974488231 18186145 218 17917430891174921258 20645477 56 18271814583187692962 21033648 29 18341888589234867496 21524375 3 18339079272485196074 21864079 5 18408317796335175460 23227448 37 18268148832626784804 23557571 272 17984996040295937268 23559900 14 17974565793384604395 238 59 17985544451078446567 3057174 1 17988358174338099774 3060560 45 17984695624039068230 43658 37 18339071584461762989 474 4 18122337987315271609 495365 180 18125985088600913337 5104073 3 17968946262633152649 633830 44 17559973025376658713 7808743 9 18336826506831467800 81228 2 18054498385747796498 9925002 15 17906743853233859759 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.03 9.61 3.74 1.22 3.54 1.26 -0.06 -10.37 0.28 -1.81 1.37 0.06 0.21 1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 859.698 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.1 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 15 42 35 4 46 21 40 27 26 36 33 13 10 54 52 31 53 30 44 17 5 43 51 57 18 11 50 24 25 38 32 20 7 41 34 28 55 14 22 39 49 8 37 29 56 3 9 16 48 19 2 47 45 23 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 -0.15 11 -0.15 12 0.66 13 0.08 14 -0.15 15 -0.15 16 0.18 17 0.19 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.5 4 -0.36 5 -0.65 6 -0.57 7 0.14 8 0.34 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 12 anion 6 13 17 18 19 20 21 rings 6 9 10 11 14 15 16 rings 21 1 1 0 0 0 0 0 1 1