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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -7.8786 0.7101 4.6029 6.51 0.4156 1.9135 1.0008 -1.3637 -2.2817 -1.6212 -2.7854 2.3366 -1.3704 -1.4346 2.7845 0.0079 1.2765 2.5459 3.8013 0.7464 -1.0151 -2.8258 -0.1129 3.6355 4.9139 4.5971 5.6861 5.8735 5.818 -3.153 -4.3704 -5.2292 -4.6971 -6.4142 -5.8822 -6.7406 3.2707 -2.083 -1.707 -0.7367 3.2798 2.16 0.3583 -0.0575 1.5121 1.6947 2.8701 3.3495 -1.6151 0.0403 -1.1445 -3.5637 -3.1541 -2.8245 0.4068 -0.5114 2.7841 5.0516 6.734 6.487 5.57 -5.0021 -4.0492 -7.0831 -6.1361 -2.4986 3.6125 -3.6487 -3.185 -0.515 1.1297 3.7279 -0.2313 -0.1993 -1.0563 -1.6151 2.1473 4.1381 3.1737 0.9172 4.734 3.2406 1.5748 -0.1589 0.3414 3.9093 2.5673 0.6113 -1.418 0.1114 -2.3737 -2.109 -0.8742 -4.1566 -1.0826 -1.4474 -2.3792 -0.8703 -2.7344 -1.2255 -2.1575 2.6095 4.9589 3.598 2.3442 1.8544 0.6465 5.3456 5.3939 3.3568 1.6706 0.5288 2.1389 4.8119 4.196 3.264 3.3384 2.0712 1.8266 0.3265 1.622 -1.6455 1.0935 -0.669 -4.4834 -5.0222 -2.8459 -0.1483 -3.4599 -0.7781 -1.4502 2.1826 -1.496 -0.0976 -0.5011 0.2171 -0.1179 1.6011 0.6248 2.6255 2.3187 1.1426 -0.6483 -1.8495 -0.9444 -0.3716 1.157 2.5359 -0.6946 0.3236 -3.1253 -2.0382 1.5499 -1.2765 0.1213 -1.0199 -0.2214 0.3649 -0.9079 1.1188 0.457 1.04 -0.7703 0.3959 -1.4146 -0.8315 0.8028 -0.7994 0.2463 -1.6825 -1.2263 -1.8052 -1.208 0.501 -0.9124 3.2142 2.5134 3.027 -3.2832 -3.0982 -4.0014 -2.2842 -1.1203 -2.8444 2.4621 1.5771 -1.909 0.5648 0.9914 -1.7122 -0.2829 1.9953 -1.2582 0.8492 -2.3711 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 026B4C9100000055 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.9443 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.977 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 11093857 51 17622713228911319653 11135609 149 18261408735879618669 117089 54 18410857667957708437 11828532 37 17631168568440150387 11991303 11 17697018607210564844 12293681 25 18190482595658764104 12977781 61 18190483712571612640 131258 38 16951416412072367990 13782708 43 18409449197789357783 15183329 4 17275388707066189931 15320294 125 16732986397549677935 15419009 47 18263640831206711521 15629462 23 17970636405299852657 16067689 391 18193007125890484215 16993438 75 18120657099986388182 18365409 1 17983854772279789965 19301676 85 16680901775243017998 19311894 1 18267021846252036777 19315092 285 17458339767401833946 19319366 153 16749029705948528544 21133410 58 18337678507852438271 23559900 14 18127408952391216211 244849 19 18116739424314616256 4015057 19 18337942390647684691 4066623 53 18131358492135959868 437795 70 18273218629529828341 508180 173 17775290444175646845 513532 50 18199198286602469466 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 680.23 16.05 6.3 2.36 9.3 5.13 -0.31 -26.79 5.44 -1.57 2.47 1.01 1.42 3.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1451.48 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 379.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 85 3 115 192 169 75 158 71 40 190 97 51 196 27 193 180 200 179 182 50 37 167 76 16 42 99 70 178 24 104 21 48 139 90 10 46 165 189 201 160 113 122 150 105 44 131 177 84 65 111 166 157 185 93 124 163 89 35 59 31 144 110 134 107 4 155 199 19 197 175 174 188 86 94 114 154 147 126 82 153 69 54 45 121 149 118 137 103 1 151 15 143 172 80 140 66 138 32 81 162 92 64 194 127 132 74 95 23 49 61 187 173 102 168 120 91 36 106 53 79 28 141 5 198 145 87 123 159 164 67 11 117 63 6 116 148 57 170 100 195 78 72 55 156 83 171 133 186 13 47 34 17 8 128 60 130 77 33 43 30 119 129 96 109 29 108 41 176 18 39 142 191 9 184 136 25 152 20 58 68 183 22 14 26 73 12 101 52 88 2 125 181 146 112 56 38 7 161 98 135 62 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.19 10 -0.42 11 -0.23 12 0.36 15 0.44 16 0.3 17 0.57 19 -0.14 2 -0.57 20 0.57 23 0.32 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.56 3 -0.36 30 0.46 31 0.05 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.19 4 -0.36 45 0.37 5 -0.57 57 0.15 58 0.15 59 0.15 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.73 8 0.58 9 -0.71 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 14 21 22 hydrophobe 3 9 11 30 cation 5 3 4 26 27 29 rings 5 8 9 10 11 30 rings 6 19 24 25 26 27 28 rings 6 31 32 33 34 35 36 rings 36 1 1 0 0 0 0 0 1 2