6782 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 8 8 8 8 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 2 2 3 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 17 17 18 18 19 19 20 7 15 8 16 15 16 7 9 10 21 8 11 12 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 14 15 17 16 18 19 39 20 40 20 41 42 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 1 1 1 1 1 2 1 2 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 35 36 37 38 39 40 41 42 -2.284 2.1555 -2.1078 0.5555 -3.6511 4.012 -3.2111 2.7859 -2.4626 -4.7178 5.0464 4.639 -0.8552 0.4927 -1.809 1.0394 -1.3672 1.3644 -0.4955 0.8703 -4.0775 3.6904 -4.0843 -2.7429 2.0655 3.0794 -2.7891 -1.9704 -1.7171 -5.0598 -5.5894 -4.3327 5.92 5.3908 4.6303 5.4982 3.9159 4.9839 -2.4296 2.4356 -0.8801 1.5492 -0.1709 -0.2666 0.7183 -0.4956 -2.0429 -1.7664 -1.1415 -1.4768 -2.7927 -3.0296 -0.6435 -3.103 1.6595 1.3654 0.7009 0.1255 2.8374 2.285 3.7569 3.4809 -1.4122 -1.8204 -0.6273 -1.7409 -2.2991 -1.3731 -3.4353 -3.425 -2.0971 -3.6571 -2.4998 -3.6882 -0.863 -0.5152 0.3105 -3.3316 -3.9182 -3.0923 3.0588 2.1081 4.6883 4.1987 -0.1275 -0.0093 1.9885 1.6297 -0.8163 -0.4464 0.3405 0.4237 -1.4218 -0.3468 -0.3433 -0.0558 0.1911 0.1405 0.8045 0.6761 -0.3187 -0.4428 -0.9019 -0.964 -1.6067 -1.4943 0.7603 1.1313 0.3367 1.4755 -2.2464 -0.6748 -1.8206 -1.1768 0.0516 0.4392 -0.9665 0.6885 -0.683 -0.6953 -0.1648 0.9838 -0.2738 -0.4944 -1.307 -1.4152 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001A7E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.9665 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 16815201064618227659 11069576 57 17553178305594937735 11315621 246 18270695164693027510 11578080 2 17987221400276092793 12107183 9 18341345452851624203 12553582 1 18261107452730341947 12633257 1 15051450582648363495 13004483 165 18338505357411494911 13009979 54 18058746804583290571 14251757 5 18189884323777691277 14863182 85 17765141061811544040 17539 30 18264478495114280741 1813 80 18337662113539347267 19141452 34 18270407061879794769 20291156 8 18341890839786979367 20388580 30 18268428112985976823 20602899 9 17694771931166314881 20645477 70 17901654192782324303 20671657 53 18410292557715065863 21421566 26 18340206289093591574 21634736 98 18267586986316506006 23598288 3 17971775284159461988 23598291 2 18339934817554571329 3060560 45 17396972935141923981 4280585 95 18335969948370473658 46194498 28 17753030981120209655 531348 171 17831871149169114766 59124914 9 8646503920247768966 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.11 8.2 5 1.2 4.39 2.08 0.29 -12.22 -1.31 -0.92 -2.16 -0.6 0.03 -1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 787.88 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 76 32 141 11 135 50 136 95 13 53 35 30 3 115 112 38 133 68 105 57 49 20 96 85 128 54 8 27 106 66 130 140 46 61 143 93 6 70 126 108 78 69 19 7 109 55 41 43 123 23 102 71 129 77 117 80 82 36 9 88 110 79 97 137 134 131 103 91 33 114 10 125 89 111 58 132 83 29 4 74 48 45 42 22 116 81 120 39 67 122 47 5 25 26 127 142 64 56 87 59 119 31 60 118 28 107 124 34 101 100 138 94 40 72 2 121 37 14 73 98 17 63 92 24 84 75 99 139 15 113 21 12 51 16 90 65 62 86 18 104 52 44 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 18 1 -0.43 13 0.09 14 0.09 15 0.63 16 0.63 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 3 -0.57 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 7 0.28 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 3 acceptor 1 4 acceptor 3 5 9 10 hydrophobe 3 6 11 12 hydrophobe 6 13 14 17 18 19 20 rings 20 0 0 0 0 0 0 0 1 1