60193236 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 36 37 38 39 40 41 42 16 8 8 8 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 3 4 5 15 11 34 8 9 12 8 9 10 25 11 26 12 27 13 14 28 29 16 17 18 30 31 32 33 19 35 20 21 19 36 37 22 38 23 39 24 40 24 41 42 2 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 7 8 9 10 25 1 1 8 5 11 7 26 2 1 9 5 12 7 27 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 36 37 38 39 40 41 42 -3.6103 -1.941 -4.8518 -3.1518 -2.3531 -0.1993 -0.4366 -1.7671 -0.9455 0.9002 -2.5301 -0.5312 2.1202 0.8615 -3.6444 3.3014 2.184 2.0428 3.2628 2.3435 2.086 2.405 2.1476 2.3071 -0.4098 -1.7738 -0.8252 -2.5125 -3.57 -0.0597 -4.466 -3.8237 -2.7042 -2.4558 4.2618 2.0137 4.1825 2.4207 1.9956 2.5292 2.0786 2.3566 -0.9237 2.8689 -0.185 -1.5566 0.0699 0.0932 0.5374 1.2847 -0.4063 1.2906 1.6913 -0.129 0.6151 2.6692 -2.1514 1.318 -0.8144 3.3723 2.6966 -1.3196 -1.6872 -2.6978 -3.0653 -3.5706 0.0252 2.0931 -1.4633 0.9216 1.9334 3.2393 -2.8376 -1.6622 -2.7041 3.1115 0.8082 4.4463 3.2443 -0.6532 -1.3155 -3.0913 -3.7448 -4.6435 0.1229 1.9607 0.0688 1.3393 -0.4865 -3.1835 0.3658 0.1852 -0.735 0.1044 1.4228 -2.0943 0.0766 -0.1045 -1.1569 -0.1601 0.2907 -0.3414 -0.3692 1.581 -0.7928 1.7879 -0.5862 0.7042 1.3412 -0.5587 -0.4712 2.2 1.1832 -0.0757 -0.9384 -2.1163 -1.165 2.7491 -0.1852 -0.5004 -0.5527 2.4369 -1.8093 2.7926 -1.4306 0.865 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039679D400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.2211 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17757835902435758172 10090160 65 18120933064741779053 1100329 8 17978217594013268960 11370993 70 17972312090783914115 11421498 54 17916601962539547819 11578080 2 17677329398883194716 12553582 1 17976544901398031234 12633257 1 17978516325672455803 12714826 92 17026850515987959446 12788726 201 18059866051912937033 13140716 1 18052530264365415552 13583140 156 18335431200926952385 14022347 108 17547879359475374550 14178342 30 18341887468432772864 14223421 5 18408324397441251613 14787075 74 17763467618157128735 14863182 85 17681292258059916451 14955137 171 18341323445190785778 15422964 175 18122048828510310026 16945 1 18057056893602574404 17138139 8 17048777410793187175 17492 89 18412268307465279811 17818456 19 17916027850588876121 19591789 44 17833552675365768938 20600515 1 17553214203026015912 20645477 70 18336820987523789759 21421861 104 18339935856799656539 21731516 1 17972603178008488994 2255824 54 18336265742710009784 229495 10 18191561194947981333 23559900 14 18411131407803865387 23598288 3 17917418809717053029 25222932 49 17912086354959843911 2748010 2 16253357116883795148 298252 57 17058105543004646660 31174 14 18187916262098603654 352729 6 17761506081192760112 3797600 57 17987801958893046899 5265222 85 15817344647498839374 59755656 520 17831570243554492540 7097593 13 18340494343970911777 81228 2 17402863667492716536 8272917 22 18411141372175335039 90316 7 17689718558560647648 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.19 6.39 4.21 1.82 5.85 0.39 -0.7 1.48 0.89 -3.73 0.98 0.51 0.24 -1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 996.629 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 12 9 11 13 1 6 10 8 7 3 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.33 10 -0.11 11 0.28 12 0.38 14 -0.15 15 0.11 16 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.65 30 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 5 -0.75 6 -0.56 7 0.11 8 0.31 9 0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 6 10 13 14 16 18 19 rings 6 17 20 21 22 23 24 rings 24 3 3 0 0 0 0 0 1 1