8193 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 8 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 12 39 3 4 14 15 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 34 35 36 37 38 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 1 1 1 1 1 1 1 1 1 1 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 -7.5285 -0.0326 1.2648 -1.2936 2.5652 -2.5903 3.8252 -3.8521 5.1227 -5.1167 6.383 -6.3888 7.6418 -0.047 -0.0393 1.2847 1.2432 -1.2803 -1.2814 2.5738 2.5804 -2.6078 -2.5939 3.7869 3.8364 -3.8663 -3.8356 5.1007 5.1663 -5.129 -5.1137 6.3759 6.3973 -6.4302 -6.4322 7.6925 8.5316 7.6714 -8.3124 0.3835 0.4287 -0.3869 -0.4382 0.4227 0.3775 -0.4451 -0.4891 0.3694 0.3748 -0.4932 -0.4636 0.3596 1.0638 1.1013 -1.0198 -1.0699 -1.0648 -1.119 1.0229 1.1283 1.049 1.0141 -1.0823 -1.116 -1.1091 -1.169 1.0524 0.9951 1.0776 0.9942 -1.0776 -1.2052 -1.1331 -1.0655 0.9291 -0.275 1.0657 -0.1916 -0.0391 0.0054 0.0172 0.0354 0.0781 0.0109 0.0271 0.0162 -0.0009 -0.0373 -0.0788 -0.0068 -0.0275 -0.8887 0.8718 -0.8792 0.876 0.9357 -0.8246 0.9959 -0.7616 0.8782 -0.8827 -0.8651 0.8949 0.9205 -0.844 -0.8593 0.8993 0.8052 -0.943 -1.0059 0.7545 -0.872 0.9067 0.906 -0.0869 -0.8635 -0.0182 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000200100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -2.2519 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 18060705013644395315 12091667 2 18334576846169296195 13533116 47 16805591543914140864 14123256 10 18410292505885047946 14251764 18 18343303651972054776 14251764 46 18410575084663085411 17834076 25 18410293609686374758 18006028 8 17632577149597434641 20281389 69 18113334211112522924 20621476 8 18260266317554922942 22224240 67 15285358444462908016 23402539 116 18060414733478325565 23521765 1 18341895194651208642 33684 2 18334574638028650370 42788 4 18410573989446444424 8209 1 18410855464428416852 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 261.66 22.52 0.79 0.61 0.01 0.02 0 -0.73 0.52 0.04 0 0.06 0 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 461.372 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 171.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 232 32 905 453 251 500 53 903 529 870 318 207 2 155 137 662 15 237 209 61 466 835 338 3 203 136 175 30 26 915 256 738 741 511 906 471 197 783 710 326 208 28 65 815 14 35 192 893 849 98 554 909 588 226 266 646 803 22 216 839 45 669 593 544 146 96 691 79 795 768 135 181 234 48 608 411 132 468 730 498 72 288 244 168 277 224 445 756 80 291 204 736 376 882 681 536 470 103 639 782 113 105 895 731 195 91 868 521 576 202 6 507 875 13 603 568 798 95 120 25 528 907 382 422 75 139 272 397 88 435 801 664 694 615 378 520 638 324 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 3 1 -0.68 12 0.28 39 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 3 1 1 acceptor 1 1 donor 1 13 hydrophobe 13 0 0 0 0 0 0 0 1 1