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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001A5C300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.5103 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.368 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18272932717888928119 10162869 55 18341039792407427127 10165383 225 17313391132722325506 10673678 19 18131356348767716468 10939801 23 18271525407530773760 11456790 92 18114178614483481536 11524674 6 14273463583054089593 11646440 116 16370730314061539325 11719270 70 17774721978482248575 11796584 16 11458430128598300673 11828532 37 15912758517824036582 11991303 11 17632572786385591783 12107698 1 18334856086861439712 12236239 1 18060134366946354350 13533116 47 17749951055582439602 13540713 4 16010696227779052567 13617811 41 16415482644825129169 13685833 64 8935000365095813643 13911987 19 16845570878027898589 14294032 229 17131284454092803337 14705955 166 17458616792201783317 14849402 71 18188214302775140484 15131766 46 18196649820708640532 15183329 4 16415764137108276817 15419008 145 18263353708221627168 15419008 47 17313379011243221548 1577012 14 18060132185218733422 16989713 51 16844715578399252135 18335252 114 18060698377424492316 19301679 30 17976251345596851690 19319366 153 17274821307706063919 20157964 124 18342742888400015330 20505436 4 18201432628171363286 20511986 3 17774709974850028672 20812841 46 18113617854994717441 21033648 29 17749951176110042240 21130935 74 18113901533343087451 21150785 3 12463566279615991139 21298829 104 18271239543171066744 21641784 216 16558483997815850625 21792934 111 17240765065360641421 22122407 14 18339372932162871744 22224240 67 17967532368168604603 22956985 138 13553126133349791088 23559900 14 15430614946893646095 23569914 2 17759471769997398469 23576562 1 16558169619590926977 24771750 20 16700037495408035809 25269216 80 15697142101938025357 2838139 119 18413101771496506181 312425 54 17676206887721288091 3383291 50 14707214314246136489 3472631 163 16773512282961994872 34797466 226 18272380737619285807 397830 11 18188222004125879115 4073 2 17895762910142708394 4144715 1 18335994068864467123 4325135 7 18343865515842120875 4340502 62 18409732829014113831 5080951 261 17241597502626256051 54039377 194 11025782190700852096 57724786 102 18114463491559781924 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.56 21.92 2.26 1.35 14.49 1.62 0.47 8.34 -6.25 -3.4 0.29 0.05 -0.42 -0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1235.977 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 88 16 80 2 54 90 49 18 14 19 71 35 30 62 46 78 43 32 60 22 8 33 20 52 53 7 87 84 28 58 61 65 57 34 79 5 37 70 74 55 9 39 81 11 50 21 4 38 59 82 91 26 69 12 92 85 66 24 41 23 45 6 27 29 73 42 77 89 25 44 75 83 56 72 3 10 48 64 47 17 13 31 51 36 86 15 67 68 40 63 76 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.09 21 -0.15 22 0.47 23 -0.01 24 -0.07 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 6 -0.68 7 -0.16 8 -0.57 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 10 11 12 13 14 rings 6 16 17 18 19 20 21 rings 6 25 26 27 28 29 30 rings 6 7 19 20 22 23 24 rings 30 5 5 0 0 0 0 0 1 2