53424615 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 16 8 8 8 8 8 8 7 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 2 2 3 4 4 5 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 17 3 5 6 7 9 25 15 14 29 30 11 17 24 10 11 18 12 13 19 20 14 21 16 22 15 16 23 26 27 28 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 9 2 10 11 18 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 -3.67 3.3585 -2.7822 -1.061 -4.9991 -2.9472 -4.0982 4.8006 2.8043 1.3284 3.4875 0.8117 0.4647 -0.5687 -1.4325 -0.9158 5.4189 3.0169 3.6029 2.8601 1.4805 0.8509 -1.5711 4.702 4.3206 5.5686 4.8208 6.4034 -0.3186 -5.6578 -0.7077 1.3703 0.6326 2.039 -0.1173 -1.5205 -1.2857 -0.964 0.1039 0.2464 -0.3837 1.0856 -0.4602 1.2181 0.5116 -0.3275 -1.4408 -0.5953 0.4549 -1.1461 1.6434 -1.1159 -0.8752 -1.7414 1.2518 -0.6237 -2.2257 -1.8612 2.4428 -0.7934 -0.1695 1.1525 0.173 -1.4956 -0.911 -1.1304 1.0912 -0.2494 0.7714 0.6115 -0.5216 -0.3757 1.4483 -0.5262 0.3107 1.298 -1.4772 1.5901 -1.2196 -1.0016 -1.0266 2.2241 1.9687 0.4029 1.2313 -2.1904 -1.9518 -1.2495 -1.977 -1.1959 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032F31E700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.6377 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.805 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11128504 68 17603877710538305062 11206711 2 17530954752966620372 12032990 46 18114465651410723761 12251169 10 12751231506727644738 124424 183 16272207488159748771 12596602 18 13901902302480118382 12633257 1 15051176834549933727 12670546 177 16732709380063295038 13288520 33 18202287974385033950 14289901 80 17774436204226846497 14911166 2 17530685415609361248 14993402 34 16588029008872089316 15375462 189 15338829829715722374 16945 1 17530681009047067688 18186145 218 17168137983505829549 19026448 4 18131343111752584392 19026448 5 17418098753593487817 19784866 240 17632025161006921726 200 152 17704070681374809338 20281475 54 17274818116370665035 20645476 183 15141254268546114210 20645477 70 18060696195760226630 20871999 31 17967537826850088876 212916 134 10879989129925102420 21501502 16 17461146665498613800 21637258 2 17703780401604586590 22620623 9 18336250255068575045 22713019 99 18335141994460560826 22926399 37 15430326819086056998 231179 274 13623537848833395150 23379529 103 17829903375099875699 23402539 116 17822013073525774550 23402655 69 16732975401937065703 23557571 272 18335983060504773428 23559900 14 17988917907698125752 25147074 1 17170100448679467704 26918003 58 16917350311923043090 2838139 119 12901544676172752022 3286 77 18060139834439637616 465052 167 16056594417462189407 57096353 35 17240762861351165482 58807428 26 12895072890686289228 633830 44 18040991882001077965 76465 3 16415183625081048519 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 313.5 9.71 1.52 1.41 4.04 0.03 0.02 -5.68 -2.65 0.33 -0.5 -0.03 0.04 1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 630.742 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 185.1 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 51 112 124 76 133 26 74 127 136 131 132 67 30 116 115 117 57 73 100 79 45 68 38 110 158 13 24 155 125 106 99 101 140 82 114 103 27 61 58 35 157 159 78 97 62 149 12 33 120 150 104 5 47 23 29 56 119 77 70 152 49 98 37 69 36 139 148 156 87 85 15 147 53 134 44 118 108 66 86 121 91 16 81 52 48 142 89 39 96 93 138 135 94 123 18 129 3 75 14 154 41 59 55 90 109 84 19 71 64 21 6 137 31 122 146 102 32 40 46 11 25 113 34 83 144 88 54 2 95 43 128 143 20 50 28 10 126 130 105 107 22 153 7 17 92 8 111 63 4 9 65 72 141 60 145 80 42 151 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 1.67 10 -0.14 11 0.27 12 -0.15 13 -0.15 14 0.08 15 0.08 16 -0.15 17 0.27 2 -0.68 21 0.15 22 0.15 23 0.15 24 0.36 25 0.4 29 0.45 3 -0.27 30 0.5 4 -0.53 5 -0.68 6 -0.65 7 -0.65 8 -0.9 9 0.42 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 10 1 2 acceptor 1 2 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 4 1 5 6 7 anion 6 10 12 13 14 15 16 rings 17 1 0 1 0 0 0 0 1 3