49843203 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 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 14 14 15 15 17 17 18 19 19 20 20 21 11 12 16 9 10 13 7 13 26 18 27 17 21 11 12 13 22 23 14 15 16 24 16 25 18 19 28 20 29 21 30 31 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 17 8 19 18 7 28 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 2.5698 3.19 7.3031 1.7013 -0.856 -1.6191 -2.9287 -5.8186 3.01 0.73 3.5363 3.8114 -0.6529 4.864 5.1391 5.6654 -5.183 -3.8788 -6.158 -7.3656 -7.0597 0.7342 0.9323 5.2758 5.7654 -1.439 -3.178 -3.4795 -5.9355 -8.3145 -7.8685 2.5771 -2.7611 0.613 -0.2795 -0.6923 -0.4205 -0.6218 -0.8236 -0.0711 -0.2327 1.2207 -1.1512 -0.476 1.4323 -0.9396 0.3522 0.2489 0.3187 1.2787 0.8809 -0.4529 0.7495 -1.0017 2.4394 -1.781 -0.2613 -1.5147 1.2188 2.2332 1.3804 -1.0684 0.809 -0.0193 -0.8431 0.7265 1.4593 -0.7186 -0.3582 0.2807 0.3595 -0.2969 0.3577 -0.0102 0.2673 -0.0136 -0.3817 -0.3832 -0.3009 -0.5803 -0.5565 -0.1556 0.3582 -0.7839 -1.0517 -0.0158 -0.6707 -1.7041 0.0502 -1.0413 -1.0084 -0.1889 0.7767 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 02F88C0300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.0355 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 37.068 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10411042 1 18049441750170290350 106641 1 15051728668790070813 11315181 36 10447927283417469623 11724838 91 12391509767756821872 12730499 353 18343581850131824970 12788726 201 17313381279260136715 12916748 109 17132117969562967781 13167372 99 18114460162791114361 13533116 47 18336267941453995970 14170010 4 18335140873943614376 14251752 14 17385724716372383921 14251764 18 18202568371414500522 14933364 13 18412544319195694789 15183329 4 17894629270873258545 15439362 3 18046911468787639632 17844677 252 18408881863238478553 18335252 114 18187374250638504893 18335252 98 18343576331383686259 20735858 18 10663821862966278628 21033648 29 18200035019541781040 220451 1 17894916235108557863 221357 26 18408324406121311736 22224240 67 14692571000722112848 22289505 5 18409733976033599732 23424782 7 18271520906441431827 23536379 177 18408041831891007419 23559900 14 18335707100286806008 29717793 49 16732696143564659772 3004659 81 17240486900859229402 3545911 37 18412826871612974349 4073 2 18059851731880490459 5758199 1 17275384322394515729 6025842 7 18336827584915848998 8272917 22 18335139812949646334 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.1 21.42 1.91 0.88 26.3 0.06 0.08 -4.02 -3.74 -2.48 0.28 -0.15 -0.06 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 845.075 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.5 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 174 89 34 133 172 175 48 163 51 68 118 93 67 69 30 148 84 103 101 75 52 31 5 125 65 72 92 138 2 54 96 122 45 71 8 23 143 66 134 155 102 135 41 167 111 37 27 124 6 149 177 158 10 141 170 126 171 11 43 98 166 35 82 144 57 42 140 128 74 150 104 130 109 129 113 62 110 173 88 64 44 18 159 97 147 15 12 36 50 132 151 58 176 145 21 99 70 146 33 90 153 116 165 86 136 161 49 162 26 100 139 76 4 24 115 3 25 156 108 157 105 121 40 20 107 154 55 81 91 164 112 95 160 32 83 78 61 142 79 59 168 85 60 77 22 14 117 17 63 119 169 47 46 56 80 87 53 131 19 29 152 7 13 120 106 28 123 94 73 9 38 137 39 114 127 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.18 10 0.34 11 0.18 12 0.18 13 0.57 14 -0.15 15 -0.15 16 0.18 17 0.17 18 -0.05 19 -0.15 2 -0.18 20 -0.14 21 0.38 24 0.15 25 0.15 26 0.37 27 0.4 28 0.15 29 0.15 3 -0.18 30 0.15 31 0.06 4 -0.36 5 -0.57 6 -0.41 7 -0.52 8 -0.62 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 8 17 19 20 21 rings 6 9 11 12 14 15 16 rings 21 0 0 0 1 1 0 0 1 7