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-0.3445 -2.0636 1.9594 1.5701 0.508 -0.5374 2.185 1.0924 -0.0574 0.5334 0.6398 -0.2975 -0.5209 1.184 0.2627 0.3119 -0.5799 1.008 -0.6021 -0.5016 -1.2627 -1.6067 -2.1225 -0.9678 0.0694 -0.9013 1.2882 2.3234 0.8846 -1.5328 2.9281 0.8466 -0.9708 1.0721 -0.294 -0.4872 -0.7971 -1.1644 2.2037 -0.6948 -0.152 -0.1874 0.9014 1.782 -1.5476 -0.9334 -0.6433 -1.2525 -2.6983 3.5466 -1.3532 -0.3875 -1.107 -0.0807 0.363 1.3063 -1.0484 -2.6999 1.9905 0.9915 -3.0071 -3.3226 0.2588 -2.2375 2.7286 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6976700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 154.3956 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 167.771 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10809341165518138768 10290309 65 12613294487078135969 10369192 42 15647051581833597219 10670039 82 18341613686212318961 10674148 151 18040997367339206776 11115154 58 17967535684089280364 11181472 205 16878496818214553409 11991303 11 18338794633014471631 12098696 120 15574714711879052884 12120059 9 17346599669441595630 12202916 173 16988849366907120006 12373685 5 16558171826607550328 13150687 139 18272085007551336679 13383665 225 11170189779385250602 13811026 1 16272210795036718286 14117953 113 18413387635887510965 14150022 121 12901535828988379175 15183329 4 18341060657295156488 15230672 131 18342174475222157531 15274700 259 18263634083638497165 15320295 40 15769776835999822200 15392192 104 15140681380671710833 15684389 69 9223224170064029338 16628084 112 17896032144905594026 18608769 82 11530484458054881885 19309040 13 16084500091622163278 2026 5 16558761065681205900 21781055 127 17987809501456915441 22149856 69 11170181039142042524 23559900 14 17845653784345384720 23576562 1 18116994601828929517 249057 3 18341614836360817712 2747138 104 10737283524266848761 3383291 50 16988846085594764919 3552219 110 11891332002754932895 4149490 64 14117219729277203151 4173938 188 14117511026928756822 42767 39 16200436853360487429 4874694 18 18131627924931305098 5028188 123 15285652009493307090 5109719 28 12468643858899731078 5223283 242 15864069846277958262 6126387 218 14117524208104078211 6201320 82 17970902269052151701 6691757 9 17775295971186880739 9689198 14 16008752407026336816 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 773.4 31.07 3.01 2.28 0.24 2.5 -0.57 -1.33 -15.11 1.31 -0.25 -2.32 -0.16 -1.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1654.331 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 417.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 9 47 59 33 43 57 52 50 24 54 41 45 46 51 20 64 28 11 22 58 13 23 49 44 38 55 60 15 10 40 25 27 61 39 53 63 21 16 31 62 29 32 30 19 18 42 35 8 34 6 14 7 56 26 65 37 48 4 17 3 12 5 36 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 53 1 -0.56 10 -0.56 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 -0.68 18 -0.68 19 -0.68 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.56 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.56 32 0.28 33 0.28 34 0.28 35 0.28 36 0.56 37 0.56 38 0.28 39 0.28 4 -0.56 40 0.28 41 0.28 42 0.28 43 0.28 5 -0.56 6 -0.56 66 0.4 7 -0.56 71 0.4 72 0.4 73 0.4 74 0.4 77 0.4 78 0.4 79 0.4 8 -0.56 80 0.4 81 0.4 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 33 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 17 acceptor 1 17 donor 1 18 acceptor 1 18 donor 1 19 acceptor 1 19 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 6 10 36 38 39 40 41 rings 6 8 27 30 31 32 35 rings 8 1 2 20 21 22 23 24 29 rings 8 6 7 25 26 28 33 34 37 rings 43 20 20 0 0 0 0 0 1 1