63353520 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 7 7 7 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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 11 11 12 12 13 13 14 14 14 15 16 17 17 17 7 9 9 10 10 26 27 5 6 7 18 6 19 20 21 22 8 10 23 11 12 13 15 24 16 25 15 16 17 28 29 30 31 32 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 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 0.9541 0.4727 2.256 3.2297 4.3439 3.2031 2.2656 2.751 0.1253 1.799 -1.2899 -1.7259 -2.2181 -4.0181 -3.0898 -3.5822 -5.4764 3.468 4.4114 5.3029 3.3962 2.5083 3.8104 -1.0277 -1.9097 3.1802 1.5524 -3.4176 -4.2959 -5.8918 -6.0177 -5.6595 -0.6032 1.7044 3.269 -1.3887 -1.6637 -2.6305 -0.287 0.9844 0.4254 1.9498 0.1244 -1.143 1.1018 -0.4557 -1.4331 0.8116 -0.7658 -1.5394 -1.0929 -1.9609 -3.5771 -2.6938 1.2113 -1.9227 2.0958 3.3949 3.9708 -2.4229 1.5812 -0.526 -0.1913 -1.8252 -0.3123 0.1887 0.3942 -0.6162 0.3508 0.2259 -0.3307 -0.1023 -0.0499 0.1546 -0.0217 0.3649 -0.3807 0.0332 0.3924 -0.3533 0.0623 -1.6667 1.2692 -0.0566 -0.2646 1.0548 -0.1284 0.6601 -0.6952 0.7885 0.588 0.699 -0.6355 1.0461 -0.697 -0.1471 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C6B2B000000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.1096 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.508 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 18337103446090176578 10608611 8 18409444830103016589 1100329 8 16678934117600644075 11405975 8 18412829067027240465 11471102 20 18411701014645307196 12032990 46 18410576136967113231 12363563 72 18269002985810939934 12403259 226 18335696114098397621 12553582 1 18195828287953760706 12730499 353 18192724555279874249 13533116 47 18341334483087976715 13955234 65 18269274723700892208 14866123 147 17115509541594009810 15196674 1 18409449176693887405 15219456 202 18337952393557567709 15352361 1 18338234839207839474 15442244 35 18340772541861338025 15536298 74 18411698811506438907 17804303 29 18335425625637175271 18186145 218 17821441366123448055 18222031 100 18059576850000007614 200 152 18131910451747845567 20281475 54 18336553694481377276 20369508 70 18410291406553008678 20645477 70 18341897410970722575 20671657 53 18340492162127278200 20832881 197 18262238807303484227 20871998 22 18129105515896802966 21065198 57 18410013264940229665 21065201 7 17458338663568110665 21250096 35 18337670798306221418 21267235 1 18338526252417028790 21296965 67 18340768122629737890 21501925 9 18341327821282503082 221490 88 18335709389499431098 2255824 54 18340491161711147782 22943178 12 18188205507061211281 23366157 5 18114463461188788876 23402539 116 18198332962229631831 23559900 14 18408881871137193321 3004659 81 17968663692724805670 3071541 37 18264495151525131172 314173 41 18411145697213190062 3286 77 18408322172679724245 335352 9 18266178327712342357 33824 294 18339361993170662458 3421961 26 18411979161417931002 4921388 177 15719975591012997083 5104073 3 18412832404216589691 5902787 121 18336261250274484066 69090 78 18340766048472075703 7364860 26 18340205288661734016 77188 2 18340206281137075268 81228 2 17695924232627236672 8809292 202 18261117352624554091 8863177 126 18042423472301325579 9709674 26 18262520428435897635 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 334.91 9.1 2.64 0.69 6.19 1.1 0.02 -4.6 -0.11 -3.08 -0.4 -0.07 -0.04 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 726.021 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 182 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 1 3 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.62 10 0.41 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 0.14 18 0.1 19 0.1 2 -0.62 20 0.1 21 0.1 22 0.1 23 0.15 24 0.15 25 0.15 26 0.4 27 0.4 28 0.15 29 0.15 3 -0.9 4 -0.07 5 -0.2 6 -0.2 7 0.28 8 -0.15 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 3 donor 3 1 2 9 cation 3 2 3 10 cation 6 1 2 7 8 9 10 rings 6 11 12 13 14 15 16 rings 17 0 0 0 0 0 0 0 1 13