62101305 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 8 8 7 7 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 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 20 12 20 7 5 6 7 9 34 35 9 10 11 21 22 8 12 14 13 15 23 24 25 26 17 16 27 18 28 16 29 30 19 31 19 32 33 36 37 38 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 -1.8372 -0.6906 1.0814 2.0514 1.4604 2.0874 -0.2568 -1.2197 1.9303 1.3488 2.1338 -1.9776 2.2886 -1.3801 1.707 2.1769 -2.8958 -2.2985 -3.0563 -2.6533 1.831 3.0663 0.9842 2.8509 1.1533 2.4403 2.656 -0.8041 1.6196 2.4556 -3.5188 -2.4248 -3.7712 2.3908 1.801 -2.4102 -3.7182 -2.4217 -1.0856 -2.5121 -1.2375 0.8852 0.051 -2.3053 -1.4567 -0.3718 1.0736 0.2587 -3.1608 -0.221 2.304 0.5223 1.4892 2.5118 0.8239 1.5672 1.7181 -0.854 -2.9322 -1.8537 -0.5288 -3.9778 -3.5969 -2.576 3.1096 0.4107 1.651 3.4699 1.0046 2.2622 2.532 1.6362 -0.0041 -1.6331 -0.9599 0.1063 1.4899 -1.3256 -0.4228 -2.0927 0.1264 -0.5381 -0.8441 -0.7155 -0.6976 1.5012 0.711 0.4457 -0.1468 -1.774 2.0521 1.228 0.5484 -1.6714 -0.5102 2.6361 -1.3992 -0.7333 2.1553 0.5851 0.9287 1.5837 -0.7774 -2.6888 3.1224 1.6569 1.4174 -2.4964 -0.4315 -2.6786 -2.5041 3.3662 2.4026 3.1093 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03B3973900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.9104 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17981077350072808952 11244481 83 17968383342417090410 11578080 2 14427503963434844702 11640471 11 17274524486599674665 12507560 18 17394173127344019795 12808571 1 16270833128478822563 128993 33 18128268963114431089 13132413 78 17915733176992924528 13134695 92 17981026536393507116 13299463 15 13038053536974712564 14181834 199 17914871202562540558 14386348 128 18127428931914665841 14614273 12 17982998239888700895 14713325 29 17824291283125362644 15490181 7 18270123542466983142 16945 1 17558863717033943076 17357990 137 16773528659155193217 17876694 64 16699750260805951259 17980427 23 15408321141532780811 18219364 16 18272376424586183113 18981168 100 18271525406817883053 19765921 60 17130116905945904897 20510252 161 17478021209736735708 20511035 2 18334572395702365847 20600515 1 17467649099887681302 21524375 3 18057042621589481350 23175994 123 17906455428683617782 23419403 2 18191042135180779562 23559900 14 17894639119407322079 238 59 18271798000203035805 350125 39 18270109235941677550 3797600 57 16374398477835606484 430814 3 17344656908812695547 568465 68 18122634850853965639 5845 1 13480504592609191740 81228 2 17260188216741949694 9981440 41 18051658278572779241 9999458 23 17696795324771660345 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 389.89 4.5 3.07 2.2 1.88 1.05 0.74 -1.24 0.63 -2.41 0.08 0.69 -0.14 1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 828.441 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 216.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 30 22 20 12 28 21 35 32 36 15 29 18 14 23 19 2 17 33 16 13 34 4 9 3 31 10 25 27 26 11 7 8 5 24 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.28 23 0.15 27 0.15 28 0.15 29 0.15 3 -0.48 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 4 -0.9 5 0.12 6 0.3 7 0.54 8 0.09 9 0.1 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 6 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 6 5 9 10 13 15 16 rings 6 8 12 14 17 18 19 rings 20 0 0 0 0 0 0 0 1 1