46495353 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 8 8 8 8 8 7 7 7 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 4 -1 8 1 1 1 2 3 4 5 6 6 6 7 8 9 9 9 10 10 11 11 12 12 13 14 16 16 17 17 17 19 19 19 20 20 20 17 18 15 18 8 8 7 15 25 16 12 10 11 15 13 21 14 22 13 14 23 24 18 19 20 26 27 28 29 30 31 32 33 1 1 2 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 -1 6 16 19 18 2 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 4.9981 0.0157 4.7462 -6.4427 -5.9111 0.7418 2.0399 -5.6022 -1.6228 -2.5747 -1.9897 -4.2599 -3.8932 -3.3082 -0.2182 2.915 6.3794 4.3472 2.6662 6.9733 -2.3071 -1.2866 -4.6076 -3.5596 0.5303 6.4697 6.9099 2.2589 3.5937 1.9595 8.0319 6.8744 6.4416 0.4898 -2.337 -0.6986 -0.0605 1.7894 -0.1403 -0.5093 0.672 -0.6606 -1.4578 0.578 0.2225 -1.0164 1.0197 -1.1311 0.4416 0.1286 0.0017 1.9225 0.7458 -2.4239 1.2155 -1.6634 1.9872 0.8487 -0.9625 0.4984 2.2349 2.4715 2.1727 0.4893 1.8361 0.3987 -0.5316 0.1989 1.4499 -0.8215 0.2341 0.2898 0.3787 -0.2459 0.0855 -0.5502 0.6116 -0.1341 -0.6601 0.5017 0.2024 0.4592 -0.618 0.5408 0.4749 -1.8661 -0.9702 1.1394 -1.1627 0.9288 0.2351 -0.6653 0.2666 -0.4905 0.6598 1.2711 -1.9637 -1.8413 -2.7582 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C5767900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.7311 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.687 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12468642759509214468 100836 57 18333169461788570459 106641 1 15647063685267474561 10670039 82 18271248226935452416 11315181 36 17418098745362067376 12236239 1 18113897156380339995 12390115 104 17845380947165273065 12516196 113 11674879982999189295 12596602 18 14345788327588157589 12670543 26 17988647376250703198 12954195 1 17060347275499327793 13288520 33 9007055782123503211 13533116 47 17895464835333429698 13668630 136 14979961367465374924 14341114 176 15430035435609283686 15048467 5 17530969107575232316 15183329 4 18201728327831110502 15196674 1 18341607187245817689 15242439 84 17703790336169663354 17834072 8 18060421317948078636 200 152 13686299084400047147 20281389 69 18187639193732016597 21150785 3 17749671895276401534 21267235 1 18272652398527237519 212847 35 18260824900075197984 2215653 11 17632582643493342630 22224240 67 13984663676315253408 2297311 6 17775571944025122065 23081809 10 18187074066277655682 23198884 109 16271930406903063363 23402539 116 18059564815311467087 23559900 14 17917704764439579792 29717793 49 17346321514168401964 3004659 81 18343018913232117080 3545911 37 18202001027630550539 474 4 18259703406662330683 542803 24 17749385970655134042 59755656 215 17846221033814127310 59755656 520 17967529086565781035 6328613 192 18335147539764837820 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 367.3 17.24 1.59 1.05 9.05 0.08 0.22 -5.12 6.47 -1.05 -0.14 1.63 -0.02 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 757.568 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210.9 Conformer RMSD 7 2010.07.16 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 8 9 5 15 12 3 7 4 2 13 6 14 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.43 10 -0.15 11 -0.15 12 0.13 13 -0.15 14 -0.15 15 0.54 16 0.39 17 0.28 18 0.72 19 0.06 2 -0.57 21 0.15 22 0.15 23 0.15 24 0.15 25 0.37 3 -0.57 4 -0.52 5 -0.52 6 -0.37 7 -0.51 8 0.91 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 acceptor 6 9 10 11 12 13 14 rings 20 0 0 0 1 1 0 0 1 4