59946864 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 43 44 45 46 47 48 49 8 8 8 8 8 8 7 7 7 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 20 20 21 21 21 22 22 23 24 24 26 26 26 8 12 12 21 18 25 19 26 24 47 25 10 11 15 13 17 25 48 49 11 12 27 13 28 14 29 30 16 18 31 32 33 34 17 19 20 35 36 23 22 37 38 39 40 23 24 41 42 43 44 45 46 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 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 10 7 11 12 27 3 1 11 7 10 13 28 3 1 12 1 2 10 14 3 1 14 12 16 18 31 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 1.5636 3.0039 1.0795 -1.8023 -5.2695 1.6939 2.2877 0.3209 1.4122 1.5003 0.863 1.6938 0.4269 0.6521 2.5666 -0.7299 -0.8499 1.0519 -1.8815 -2.1226 3.9916 -3.2613 -3.1411 -4.6106 1.4193 -1.8586 1.3149 0.2071 1.1645 -0.5171 0.6368 3.4797 2.7494 1.7747 2.0356 0.3287 -2.2213 4.9033 3.7777 4.254 -4.0289 -5.2152 -4.5443 -2.8926 -1.2229 -1.5118 -6.1457 1.641 1.1778 -0.3013 -0.0939 2.2539 1.2689 -1.4221 4.4117 -2.9662 -0.851 3.751 -1.9529 -2.8889 -0.4869 -2.3057 0.4395 -4.0963 0.2455 -0.3914 1.9212 0.673 -0.5865 -0.5522 -0.1502 0.4771 -0.3592 3.5481 0.4148 -2.1047 -3.6727 -2.5345 -2.7567 0.1816 -3.9003 -4.9891 -4.3443 2.0972 2.5637 -1.0763 0.0117 -0.355 -1.597 0.812 0.5502 -0.6117 0.1021 -0.468 0.9801 -1.5214 4.6544 3.0033 -1.084 0.7635 -0.4441 2.3371 -0.6129 0.0728 0.0097 -1.4596 -2.1115 0.7106 -0.2947 0.3439 -1.6082 1.0499 0.8806 0.4385 -0.8141 0.9273 1.1135 -1.3672 -0.1445 -0.6893 0.5489 -1.29 -0.7536 3.4775 1.7669 0.0613 -2.3873 -1.9345 2.1152 1.453 0.2729 1.5993 1.3778 1.4434 -2.3334 0.0836 -1.1981 0.0232 1.0803 -1.2002 -2.3538 3.6533 3.3563 4.3467 -1.0228 -2.5122 -2.7558 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0392B77000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.9403 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.387 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18126272271715780298 11578080 2 17554290689381838712 11582403 64 16450608884668727429 12293681 160 17486216917997710969 12403259 327 16516505837341146192 12788726 201 17395571693006886923 13009979 54 17774442651031201979 13140716 1 17982429783703082931 133893 2 18339098041608018905 13911987 19 18042424524852499966 13965767 371 17555472625579045552 14178342 30 17056961754601584123 14787075 74 17272262889849373995 14955137 171 17769697223549545304 16945 1 18335434455815674586 19765921 60 17911234241520670069 20600515 1 17770776815129363181 20691752 17 18054809290104001230 20739085 24 18199478670631482695 21421861 104 17988089898544949411 2255824 54 18339356469673914909 22907989 373 16678961132739831908 23419403 2 13415715844188869097 23526113 38 17749668489556869635 23559900 14 18337377327839008079 23598288 3 17183080046096288094 238 59 18261680384240148801 266924 78 18265071274053318761 2748010 2 15968230657656910646 3380486 145 18122350077358417176 350125 39 17975416037974011470 35225 105 17107935529949825632 394222 165 18268707393202445611 404807 78 16523843660909362517 4409770 3 17257924893198355766 474 4 18266451186399094429 484985 159 16604048588241846995 59755656 520 17619660275936375344 6786 2 17111067922565704648 6992083 37 17770230353534279689 81228 2 17538857884002880688 9999458 23 18337100288935825735 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 484.91 5.92 4.42 2.1 5.37 3.52 -1.44 -3.94 0.63 -4.5 1.37 1.36 0.61 -1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1046.086 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 265.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 33 48 52 75 44 58 27 42 77 26 45 30 79 21 68 22 51 65 3 80 67 60 43 13 55 78 40 50 25 4 56 38 35 71 14 62 66 46 10 39 72 12 37 57 41 76 1 59 63 54 24 11 15 61 9 31 20 69 49 64 81 28 7 29 73 36 47 53 23 74 6 8 32 5 19 70 18 17 16 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.26 10 -0.04 11 -0.04 12 0.65 13 0.46 14 0.14 15 0.27 16 -0.14 17 0.1 18 0.28 19 0.08 2 -0.56 20 -0.15 21 0.28 22 -0.14 23 -0.15 24 0.42 25 0.78 26 0.28 27 0.1 28 0.1 3 -0.43 37 0.15 4 -0.36 41 0.15 47 0.4 48 0.37 49 0.37 5 -0.68 6 -0.57 7 -0.59 8 -0.49 9 -0.8 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 9 donor 6 1 8 12 14 16 17 rings 6 16 17 19 20 22 23 rings 7 1 7 8 10 11 12 13 rings 26 4 0 4 0 0 0 0 1 2