70052076 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 16 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 11 11 12 12 12 6 8 10 12 11 22 10 6 7 17 9 13 8 10 14 15 16 11 18 19 20 21 23 24 25 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 5 9 13 3 1 7 5 8 10 14 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 -0.7894 3.1979 -4.4873 1.7781 -0.3787 -1.4232 0.903 0.8841 -2.7138 1.9823 -3.281 4.328 -1.6051 1.0457 1.0515 1.6253 -0.4799 -3.4695 -2.5596 -3.5043 -2.5952 -4.8316 5.2321 4.3675 4.2829 2.3005 0.0583 -1.2742 -1.6722 -0.2874 0.7321 0.411 1.6516 0.3265 -0.5379 -0.9637 -0.7446 0.8876 0.6649 1.4178 2.3913 -1.0228 1.117 0.2006 -0.8554 -1.8051 -2.0969 -0.155 -1.641 -1.0143 0.2169 -0.2024 0.3528 0.3686 -0.2792 -0.4583 -0.4494 0.4318 0.2393 -0.0423 -0.3306 0.1527 -1.5283 -1.5084 1.4887 0.1154 -0.9776 0.1385 1.3199 -1.3969 -0.1942 -0.0348 -0.0211 -0.4735 1.2121 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042CE8EC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 14.2302 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 108231 29 18413387648608440704 11769659 78 18187359887708190906 11806522 49 18336546109263151398 12032990 46 18341897364005403646 12251169 10 17988646319905013103 12932764 1 16987415556790003110 14252887 29 17988653990273765118 15375462 189 18409446994497320123 18186145 218 12613044863641838222 20201158 50 18259987080414682427 20281407 28 18409730634111024673 20645477 70 18341608282968822127 20671657 53 17530685411330218653 20871998 184 18059571330608108805 20871998 22 18202013092056470391 21501925 9 18341889727379568865 22485316 2 18335135367230739539 22959321 105 18187362082542162924 23402539 116 18187359896588210926 25610 137 18410575093580398996 3312278 4 18337669702830792645 5493415 88 18411695499976143713 83771 10 18409449202326580041 8809292 202 18187368795687108659 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 228.21 6.84 1.91 0.69 0.08 0.84 -0.01 -4.36 0.56 -0.63 0.26 -0.06 0.04 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 433.367 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 142.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 54 91 84 16 64 88 82 51 46 90 55 21 9 38 81 76 23 3 57 78 42 60 83 45 79 34 2 61 62 63 80 44 11 77 24 69 18 49 93 22 7 47 75 86 65 35 66 26 70 89 92 20 30 41 68 56 12 74 71 73 19 39 32 67 52 15 13 10 28 4 33 85 37 59 58 17 40 72 25 43 53 5 6 14 48 87 8 29 31 36 27 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.46 10 0.66 11 0.28 12 0.28 17 0.36 2 -0.43 22 0.4 3 -0.68 4 -0.57 5 -0.9 6 0.5 7 0.33 8 0.23 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 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 5 1 5 6 7 8 rings 12 2 0 2 0 0 0 0 1 1