67311552 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 8 7 7 7 7 7 6 6 6 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 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 15 16 17 17 18 18 19 19 21 21 22 23 23 24 24 25 20 7 10 15 14 15 11 16 10 22 20 39 40 8 11 9 13 12 26 27 14 20 17 18 16 28 19 29 30 23 31 24 32 21 33 22 34 35 25 36 25 37 38 2 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 40 -3.0901 -0.8884 -0.793 -2.7509 0.4154 -4.434 -1.219 -0.3947 0.8721 -0.1455 -2.3755 2.0843 -0.7471 -0.0974 -1.2537 -1.9247 2.8504 2.4347 0.6123 -3.2987 1.2182 1.0895 3.967 3.5513 4.3175 0.7629 1.0787 -0.1388 -1.8527 -2.246 2.592 1.8718 0.6914 1.7816 1.5579 4.5633 3.8271 5.1873 -4.6242 -5.1133 1.2312 0.6205 2.5301 -2.2612 1.2257 -0.3717 -0.6969 -1.7473 -1.5088 1.4782 -1.0042 -1.3079 -3.0543 2.6592 1.2971 -3.2561 -0.1482 -2.2827 3.7352 0.0314 3.5344 2.2958 0.0365 -2.098 -0.9383 -0.6762 -2.3701 -3.9027 0.8465 -4.2566 0.6186 -3.2042 4.6867 4.3322 2.1263 0.9395 -2.8588 -0.7948 -1.3478 0.3069 0.4771 -0.7272 -1.8715 0.6039 1.2279 1.4169 -0.4213 -0.8096 -1.5657 0.0337 0.2771 -0.6806 -0.4919 -0.694 -1.86 0.2098 -0.7994 0.2534 -0.1457 0.7224 1.0947 1.7154 0.0159 1.0687 0.95 -2.2706 -2.2174 -0.786 -2.6406 0.4797 -1.5246 0.3563 -0.6596 1.5672 2.6814 -0.0766 1.7931 1.5843 1.6199 1.7447 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040317C000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.3652 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.802 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18200046054388970417 10165383 225 16539093869572936220 11370993 70 17613136487280752684 11578080 2 17678435670720552654 12035758 1 18337942425091474337 12156800 1 14062637992068397688 12403814 3 18187644674036128087 12553582 1 18411134740788177366 12633257 1 18342742922543339859 12788726 201 18189063001613976034 13140716 1 18124880306926601611 133893 2 18050841418789809895 14022347 108 18197525976698529542 14178342 30 17762900270136272665 14955137 171 17837537138106885555 15163728 17 13326314545033809123 16945 1 18269284606620976527 17780758 139 17755827898616191802 17980427 23 18060703909859275831 20510252 161 18122904235645145366 20600515 1 18268451099365952966 20691752 17 17753883123695056606 20715895 44 17610336043992356197 20905425 154 17479471469673820950 21330990 113 18050580546966604617 21421861 104 17833285477187904915 23419403 2 16766982274260985983 23558518 356 17978235190373201627 350125 39 18124612009616677163 35225 105 17117519504747196568 352729 6 17904474108898975686 394222 165 16883908704439872655 4340502 62 17400363343618368109 4409770 3 18117826725159984854 6287921 2 17764585817441005858 69474 34 18411980277856324243 7097593 13 18124598849351592233 81228 2 17909294406339862555 90316 7 18335699420996401030 9981440 41 17332771999950145714 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.71 5.77 4.55 1.51 1.54 2.14 -0.21 -3.27 2.56 0.12 0.26 -0.15 0.6 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1087.766 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 20 19 4 13 9 14 15 16 11 10 5 22 12 2 23 7 3 21 6 8 17 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.57 10 0.11 11 0.4 12 -0.14 13 -0.15 14 0.23 15 0.04 16 0.16 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 0.54 21 -0.15 22 0.16 23 -0.15 24 -0.15 25 -0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.62 40 0.37 5 -0.57 6 -0.8 7 -0.02 8 -0.14 9 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 2 3 15 cation 5 2 3 10 14 15 rings 6 12 17 18 23 24 25 rings 6 4 7 8 11 13 16 rings 6 5 10 14 19 21 22 rings 25 0 0 0 0 0 0 0 1 2