22319026 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 41 42 43 8 7 7 7 6 6 6 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 8 8 9 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 7 7 10 11 12 25 13 39 40 7 8 9 9 10 12 13 14 27 28 15 16 19 17 18 29 21 30 22 31 20 32 20 33 24 34 35 23 36 23 37 38 26 41 26 42 43 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 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 41 42 43 1.205 -0.8606 -2.4207 2.872 1.2963 -0.8384 0.5505 2.7703 0.6053 -1.4981 -1.6387 -1.6157 3.5091 3.4251 -2.9245 -1.101 4.9028 4.8188 -1.4931 5.5576 -3.6727 -1.8492 -3.1351 -2.2449 -3.1358 -3.0844 1.1205 -2.5801 2.865 -3.3687 -0.1318 5.4914 5.3288 -0.8393 6.6427 -4.671 -1.4365 -3.7182 3.4307 1.8645 -2.1775 -3.7751 -3.6798 2.2348 1.1332 -2.6759 -0.0473 -0.105 -1.2767 1.2046 -0.1384 -1.2533 -0.1068 2.3568 -2.5304 -0.1102 -0.1995 2.3804 3.5102 -0.143 -0.2324 -3.4712 -0.204 3.5572 4.687 4.7105 -4.6365 -3.8214 -4.8227 -2.2101 -0.1007 -0.221 1.5184 3.5268 -0.1213 -0.2796 -3.3203 -0.2294 3.5783 5.5817 5.6264 -0.0285 -0.0171 -5.3978 -3.9179 -5.723 -0.3757 -0.1014 1.0573 2.2708 -0.1625 -0.0812 -0.2046 -0.1719 -0.1144 -0.0631 -0.0681 -0.0191 1.0109 -1.402 -0.6082 0.503 0.9635 -1.4494 -1.0289 -0.2666 -0.5767 0.5343 -0.0055 -0.9275 1.1216 0.1653 -0.0796 0.0164 -2.3339 -1.0968 0.9907 1.8772 -2.4072 -1.8818 -0.3037 -1.0043 0.9914 0.0202 3.114 2.343 -1.6988 1.993 0.265 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01548FB200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.6744 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18194090007235422360 10411042 1 18122345945652541166 10815517 723 18272661177561826971 11056379 131 18338528516534473302 12160290 23 18262216868499681831 12293681 4 18339350959642610503 12549972 3 17917130716681107930 12553582 1 18121218937834306486 12788726 201 18260828223963524307 13052359 8 18336826403160915381 13140716 1 18265613363002241723 13690498 29 18198363903976093958 13757389 114 18263661584261852596 138480 1 16537078412939910013 13955234 65 17330843413816369649 14251757 5 18410299115945309301 14790565 3 18050289159231871796 15042514 8 18410018762092491947 15230672 131 18049454643609554430 15324884 4 17775563144444163260 15664445 248 17403185184228254724 15927050 60 18195243313266270430 16087824 20 18410578397322677743 17539 30 18340203085032392063 1813 80 18053107516676671782 19427546 20 18335994142248306572 20101258 96 18266748071918669970 20505436 4 17750810844037304728 20587220 46 14826508306307589165 20642791 268 17408250617138187563 20739085 24 17836946850496701539 21033648 29 18199461065750882912 21120745 212 18191885610918273564 21796203 349 17469921086222056122 2255824 54 16827000473762254335 23366157 5 17184752935842262431 23569917 315 18121494644822731167 23598288 3 18115609109170219972 23929065 36 18267847510864324592 249999 5 17474392370694709105 3091708 16 9129629316385491041 4409770 3 18408606950797625503 458136 41 17691697679353955441 59025328 239 17052424430806402447 59755656 520 18194114115103307676 6058803 2 18186241728297643486 6442390 28 18123753058521782476 6673363 416 17905625633694692876 6691757 9 18196357148988955706 6700243 42 17768853971593690700 77188 2 17978512258312059183 7970288 3 18120936363742022842 79837 15 18266462010048801545 9658208 31 18270399374199408624 9841814 1 17686325873620577178 9981440 41 18120656821098824801 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.26 8.45 7.52 1.22 12.43 4.47 -0.25 -3.61 0.31 -15.37 -0.13 0.99 0.37 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1143.722 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 14 30 26 4 27 12 22 13 25 5 29 21 9 10 20 15 28 7 24 2 18 23 17 11 8 19 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 10 -0.04 11 0.12 12 0.34 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.29 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.62 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 0.4 4 -0.9 40 0.4 41 0.15 42 0.15 43 0.15 5 -0.01 6 -0.03 7 0.62 8 0.03 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 11 15 16 21 22 23 rings 6 2 5 6 7 9 10 rings 6 3 12 19 24 25 26 rings 6 8 13 14 17 18 20 rings 26 0 0 0 0 0 0 0 1 1