4766 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 16 8 8 8 8 8 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 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 2 3 4 9 7 24 38 25 39 8 10 11 9 12 13 14 16 15 17 18 26 19 27 20 28 21 29 22 30 23 31 19 32 33 24 34 25 35 24 36 25 37 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 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 39 -0.2211 -0.0708 -1.5913 0.917 -4.8292 4.6874 0.0124 0.1423 0.014 -1.2951 1.2753 0.3813 0.107 -1.5894 1.2632 -2.1906 2.4361 0.4764 0.3393 -2.7769 2.4098 -3.378 3.5826 -3.6712 3.5695 0.4929 0.0091 -0.9064 0.3875 -2.0233 2.476 0.6606 0.4198 -2.9937 2.3883 -4.0723 4.4837 -4.8679 4.499 2.2197 0.5916 2.5469 2.7432 -2.8381 -3.1152 0.0913 1.3508 2.5506 -0.7002 -0.7752 1.4166 3.8022 -1.7456 -1.9119 -0.374 -0.4257 2.6688 3.8525 -2.4634 -2.6977 -1.0919 -1.2115 -2.1365 -2.3474 0.5143 4.7095 -2.0134 -2.202 0.4326 0.458 2.725 4.8132 -3.2747 -3.5772 -0.8318 -0.9326 -3.5225 -3.8587 -1.7688 -1.6307 -2.1003 -2.4932 0.3297 0.2276 -0.2529 0.6075 -0.089 -0.0952 -0.1234 1.9771 0.4844 -0.9715 0.6861 0.9243 -0.8146 2.598 1.8561 -0.8287 0.8041 1.0671 -0.6967 0.1906 0.1126 2.5704 -0.0996 -1.7735 1.2589 1.6272 -1.4443 3.6676 2.3571 -1.5183 1.442 1.8615 -1.2363 -0.3602 0.8256 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000129E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.523 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16532341205878296395 11578080 2 18411407415002943273 12160290 23 17833807401165094238 12173636 292 17479175259091247696 12643181 29 17044584445362003406 12788726 201 18267882596357882378 13004483 165 18339929194894053739 13134695 92 18343298210564982399 13140716 1 18342739563842017010 13149001 5 17907258162297778701 13533116 47 18122071068563593251 13911987 19 17172120492458716646 13955234 65 17979364384535693939 14178342 30 17403169799950890343 14787075 74 18126296469856697852 14817 1 12979252896424913648 14863182 85 17329422256256195103 14955137 171 17984176821991587883 15131766 46 15623931060384514770 16945 1 18053396400260399856 17980427 23 16630525133591587497 17980427 26 17554882548475337677 1813 80 18260545662312491178 20567600 347 17190373626250884267 20600515 1 18269849618243044157 20602899 9 17470435240750632156 20691752 17 17476934914119117985 21120745 212 18197243398226154734 2255824 54 18053106404211375479 22907989 373 18123756357320066238 23419403 2 18199445762470735025 25222932 49 16119915507166457103 283562 15 18264210223342421898 3091708 16 8705707157846059154 3380486 145 17841958270214638630 376196 1 15763028313450585721 394222 165 17183977496582069201 4409770 3 18121776123935594823 469060 322 18187098247629353668 497634 4 18194415394575374350 5895379 119 16053831301997819667 59444896 2 17761263977569712092 59755656 520 17404864752843241062 7364860 26 17914058860969641931 81228 2 18047210560738204378 9999458 23 17768530847617755929 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.99 5.55 5.23 2.03 2.81 2.96 0.3 -9.12 -0.55 -2.41 -1.03 -0.17 2.34 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1083.472 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 1.49 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.46 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 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 0.45 39 0.45 4 -0.65 5 -0.53 6 -0.53 7 0.71 8 -0.14 9 -0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 2 7 8 9 rings 6 10 14 16 20 22 24 rings 6 11 15 17 21 23 25 rings 6 8 9 12 13 18 19 rings 25 0 0 0 0 0 0 0 1 3