10668 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 16 16 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 17 10 16 11 17 4 8 9 5 7 18 6 19 10 11 20 21 22 23 24 25 26 27 28 12 13 14 29 15 30 16 31 17 32 33 34 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 4 3 5 7 18 3 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 -2.474 0.0709 2.6666 1.9624 0.4671 -0.4673 2.4232 4.1108 2.2228 -1.8536 -0.0165 -2.7771 0.3626 -4.0499 0.7447 -4.0262 0.6337 2.2374 0.1256 2.3855 3.4384 1.7756 4.5017 4.4095 4.6322 2.7755 2.3939 1.17 -2.5745 0.3704 -4.9378 1.0827 -4.846 0.8561 0.9646 -2.2483 1.6774 0.8864 1.0684 0.1297 1.3051 1.5019 1.295 0.497 -1.2261 0.5223 -1.8181 0.9418 -3.1736 1.2144 -3.5377 -0.1682 2.0951 2.3927 0.9616 0.8625 1.9808 0.4471 1.9973 1.8677 0.2331 1.5329 0.2592 -1.3313 1.0387 -3.8476 1.5482 -4.4994 1.4206 -1.3461 0.416 -0.599 -0.4608 -0.1835 -1.9951 0.2829 1.7543 -0.0915 0.0067 -1.092 1.1699 -0.6081 0.9538 0.7419 -0.3701 -0.4829 -0.6086 -2.13 -2.2197 -2.762 -0.6203 0.2892 1.1112 2.5093 1.9622 1.9364 -2.1227 2.1369 -1.2192 1.7302 1.3621 -0.8106 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000029AC00000009 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.9355 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18408881802460012214 12500047 106 18267862972899934328 12507560 18 18060702775913926976 12532896 13 18340485689643283278 12592029 89 18333725797566176851 12644460 14 17985565372602552249 12788726 201 17688591980006969030 12839892 36 18187924044948661427 13083527 12 18048572873167597451 133893 2 18118413842878537041 13681431 1 17905052451799037759 14022349 108 18263916653462868922 14178342 30 18336560373498628417 14181834 199 18194389005610303743 14468879 13 16052060143136446976 14817 1 10871461407834242594 15309172 13 18334579078793148093 15502708 68 18335416837838629893 15852999 172 18186522107451090755 15906896 17 17973728266013739490 16752209 62 18046901859911128219 16945 1 18265333893617294886 1813 80 17480309972118598703 18186145 218 18131080341395546285 18915476 22 18118665648585151181 19765921 60 18202561791588121201 20361792 2 17688311188373248079 204376 136 18336265733851199257 20510252 161 17981602985471266403 20559304 39 17772186419206366889 20600515 1 16901020094517637304 20645476 183 17969232311617767988 20645477 70 18191299387211782207 20711985 344 17687477075342926894 21524375 3 18412824715571124797 21731228 192 18335421317515952056 22112679 90 17118067031346482974 23419403 2 17258284665376761686 23557571 272 17767413748568758332 23558518 356 17837758285703768692 2748010 2 18263668266640023254 276578 36 18409166610426413432 305870 269 18340765953418370681 3071541 236 18194956581079809894 4340502 62 18409740556345081411 458136 41 18191330245945142163 474 4 18413110563078211609 5845 1 7831461088593358815 6138700 20 18194970647915973246 633830 44 18130802152190266253 7364860 26 18197777704662922647 7615 1 17701247033084630177 81228 2 17762341713755034035 81539 233 18261392222004594317 84936 31 18268135466582967007 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 352.57 5.85 3.37 1.61 3.24 4.17 -0.04 -5.55 0.2 -2.39 0.27 -0.42 -0.22 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 715.654 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 209 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 9 43 53 27 12 55 51 58 64 57 44 28 59 24 48 38 50 3 36 60 11 42 49 31 39 61 37 56 32 25 40 46 54 34 23 30 10 41 21 33 35 14 26 45 15 29 16 4 17 20 18 13 47 22 2 7 6 19 5 63 52 1 8 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 -0.01 11 -0.01 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.11 17 -0.11 19 0.15 2 -0.08 29 0.15 3 -0.81 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 0.41 5 -0.29 6 0.09 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 3 cation 5 1 10 12 14 16 rings 5 2 11 13 15 17 rings 17 1 0 1 0 0 0 0 1 1