64927381 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 16 16 8 8 7 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 2 2 3 3 4 5 5 6 7 7 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 6 7 9 11 21 34 21 6 8 9 8 17 18 22 23 12 13 14 15 16 21 24 25 15 26 16 27 28 29 19 30 20 31 20 32 33 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 33 34 -3.1265 -0.3147 4.4361 2.2906 -1.5442 -1.9642 -3.0875 -2.1795 -1.4998 2.9297 0.9528 3.9867 2.2559 2.6148 1.2675 1.6264 -3.8083 -1.9882 -3.6003 -2.7026 3.4555 -2.3456 -1.032 4.7504 4.4868 2.4901 3.1319 0.7515 1.4031 -4.5108 -1.2885 -4.1482 -2.5535 4.0921 1.367 3.597 -3.0078 -2.3308 0.4705 1.5653 -0.3387 -0.6301 2.9276 0.3685 2.3363 -0.6836 0.6587 1.062 1.6426 2.046 -1.3461 -1.9785 -2.6721 -2.9865 -2.0673 3.6217 2.9293 -0.4316 -0.7252 0.1234 0.8447 1.854 2.5783 -1.1081 -2.2352 -3.4672 -4.0236 -3.9029 -0.6727 -0.3069 0.05 0.3541 1.1562 0.5663 -0.4226 0.5998 0.9068 -0.249 -0.2849 -0.2288 -1.4354 0.9195 -1.4534 0.9016 -1.0837 0.972 -0.6962 0.3181 0.0894 0.9683 1.8972 0.5168 -1.204 -2.3518 1.8504 -2.3867 1.8227 -1.8766 1.7623 -1.1952 0.6058 0.2566 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03DEB69500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.3868 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.652 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 16665166157615534161 12156800 1 15757600694194910109 12363563 72 18198067073858173141 12553582 1 18265349454278299928 12633257 1 17916311524108794192 13122387 1 17905891374881676095 14251705 54 18193840563882321819 14251757 5 17836108688156583862 14659021 117 18263916662385197474 14848160 33 17981888858795239983 14863182 85 17905326586998828136 14866123 147 18124877850706422841 15635459 17 17688590885116992457 17859628 97 17689722952185811913 19930381 70 17833547169497543091 20291156 8 18412266163658861797 20621476 51 18123175815123175274 20775530 9 18408604777127903434 21864079 5 9079123240952223672 23184049 29 18341619217312056996 23559900 14 18266167525468769785 23728640 28 18051421673235168305 238 59 17683813476707852810 2637199 183 9078574653527962248 463206 1 18124028202764535415 5265222 85 17617400389411019564 59682541 52 17765965649322452127 6433294 58 17546446038816218647 9709674 26 18264763440682840779 9795274 37 18189899892649497674 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 423.15 7.62 4.48 1.2 1.48 0.14 0.14 6.88 1.13 0.28 -0.34 -0.11 -0.31 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 889.964 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 47 64 41 52 14 57 7 19 53 46 15 31 50 72 65 25 9 55 13 3 44 8 68 6 62 24 61 33 36 49 69 58 28 56 18 70 16 26 67 39 29 27 4 30 42 21 76 20 23 51 10 73 22 17 37 74 11 38 2 5 40 60 79 32 45 63 77 12 59 66 48 35 75 34 78 43 71 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 10 -0.14 11 0.1 12 0.2 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 0.66 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.57 5 -0.57 6 0.2 7 0.04 8 0.23 9 0.41 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 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 21 anion 5 1 5 6 7 8 rings 6 10 11 13 14 15 16 rings 6 7 8 17 18 19 20 rings 21 0 0 0 0 0 0 0 1 1