16757738 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 8 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 18 18 18 14 15 11 27 13 28 15 29 16 30 17 10 12 17 26 10 17 18 12 13 19 15 20 14 21 16 22 23 24 25 31 32 33 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 2 12 13 19 3 1 12 8 11 15 20 1 1 13 3 11 14 21 3 1 14 1 13 16 22 3 1 15 1 12 4 23 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 -2.2491 -0.5854 -3.3821 -0.1445 -3.8456 2.1425 4.5508 1.0714 3.4145 3.4241 -1.1066 -0.2498 -2.562 -3.1016 -0.8991 -3.3639 2.2057 4.6808 -1.0455 -0.1285 -2.6201 -4.0659 -0.857 -4.1195 -2.4591 1.1351 -0.6452 -4.2892 -0.2873 -4.012 5.1232 4.5378 5.3531 1.3086 -2.4465 -2.152 2.2957 1.6031 0.8884 -0.7792 -0.2344 0.072 -0.6619 -1.3153 -0.0962 -1.0975 0.2458 1.2145 0.3104 0.2839 0.5607 -1.5538 -0.0615 -1.1271 0.4283 1.3145 -0.4232 0.1323 -0.6429 -2.2662 -1.9871 3.0655 1.6199 1.2598 1.0785 -0.2875 -0.544 -0.8972 -0.1202 -0.6426 1.7096 -1.6702 1.8787 0.0262 0.0868 1.3849 -0.1956 -0.5505 -0.6123 -0.1145 -0.0915 1.3913 -0.5947 -0.4442 0.8725 -1.642 -1.708 -0.606 0.9991 1.6897 1.9789 0.9517 -1.8508 -0.4294 -0.0663 2.6675 0.2717 -1.3963 -0.6043 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FFB3EA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.9521 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.96 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18341052934653671341 12633257 1 18201993314138507768 14178342 30 18201445770148413127 15209294 21 17917437475718553721 15309172 13 18411146831099932111 15375462 189 18114187466416222564 15375462 478 17749114361186913853 15669948 3 18339356482901948686 16945 1 18340779160833059821 18186145 218 17703797963889156292 19026448 4 16200439065141959661 200 152 17531238487111725359 20645477 56 16630254649283225331 20645477 70 16950826069039526658 212916 134 17988926617907665297 21339142 149 17417806258184168151 22112679 90 18336829787547691564 23402539 116 18130782425758696271 23419403 2 17340644821354289949 23463225 33 18261109677470400078 23557571 272 17560813163771043983 23559900 14 17917159308267444990 23598291 2 18114759242522137228 2748010 2 17832437393034774877 2838139 119 15338280005003205425 474 4 13829837072322173034 5104073 3 18411698811928380786 58807428 26 18339364058960852371 77492 1 18113338630527940374 90316 7 18335413552168095236 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 314.4 8.13 1.92 1.37 6.77 0.36 -0.57 -0.09 -3.3 -1.65 0.29 0.57 -0.12 -1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 626.365 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 115 102 18 1 114 98 110 89 71 59 13 111 119 80 53 117 57 69 118 5 25 72 49 84 70 65 51 81 45 31 8 19 39 78 14 64 50 52 76 73 55 75 97 100 113 48 44 106 109 104 20 12 35 63 38 46 9 7 88 91 93 103 16 61 120 86 58 17 40 95 77 60 99 33 34 27 108 32 4 92 85 83 79 30 87 56 42 43 112 107 11 21 41 28 54 67 101 26 82 105 15 37 68 94 10 29 90 23 6 62 36 22 3 66 116 96 74 47 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 -0.02 11 0.28 12 0.3 13 0.28 14 0.28 15 0.56 16 0.28 17 0.69 18 0.3 2 -0.68 26 0.37 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 4 -0.68 5 -0.68 6 -0.57 7 -0.16 8 -0.73 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 donor 6 1 11 12 13 14 15 rings 18 5 2 3 0 0 0 0 1 2