9587156 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 8 8 8 8 8 7 7 7 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 4 -1 6 1 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 19 19 20 20 21 23 23 23 17 23 7 22 22 6 6 13 18 18 32 33 11 12 18 16 19 22 14 24 15 25 14 15 26 27 17 28 20 21 29 21 30 31 34 35 36 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 7 -1 2 18 9 8 2 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 -6.631 -1.051 -1.6313 7.0051 7.4479 6.6384 0.2585 0.7956 2.5682 -3.3156 2.9993 3.4859 5.2658 4.3481 4.8347 -4.3144 -5.6278 1.1615 -3.572 -5.9133 -4.8854 -1.9168 -7.9503 2.3056 3.1778 4.6483 5.5207 -4.0978 -2.7928 -6.9101 -5.1074 -0.183 1.4777 -8.0345 -8.6207 -8.2845 -1.217 0.4127 -1.8166 -1.6025 0.1695 -0.5616 -0.0884 2.2276 0.5092 -0.1309 -0.6426 1.3065 -0.1997 -0.997 0.9521 -0.9233 -0.4543 0.8775 1.1097 0.7967 1.5787 -0.6301 -0.6763 -1.2762 2.1996 -1.9003 1.5946 -1.8971 1.7323 1.2216 2.5516 2.4944 2.9779 0.2387 -1.4147 -0.5312 0.796 -0.1143 -0.2589 -0.5018 0.7161 0.0955 -0.0965 0.0521 0.0161 -0.2251 -0.6419 0.7002 0.0679 -0.616 0.7259 0.3021 0.2819 -0.0097 -0.7717 -0.2651 -0.7919 -0.204 0.743 -1.1886 1.2368 -1.1411 1.2719 0.7325 -1.2011 -0.3138 -1.2211 0.0355 0.065 1.3391 1.1949 -0.2899 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009249D400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.8356 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.753 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335978770127817752 10087517 78 14620805873030897883 10299344 5 16732701640394642714 10638233 991 15430044257535446590 11089746 13 15913321412301403744 11315181 36 15647060374132460845 11524674 6 17775286088662357175 11646440 116 18201723959158488825 12091667 2 18202279200283793541 12166972 35 18335704965651935245 12236239 1 16877943827941846420 12516196 113 18273495671931471496 13073987 5 18271247105995798243 13402501 40 18412544293130511582 13533116 47 14979683148379953318 13685833 64 18411139134407774378 14123256 10 11169911688647173939 14251764 18 18201720669165891461 14251764 46 18410854369206468610 14341114 176 18410013269071984941 14933364 13 18408886239103355853 15042514 8 18117844520149047587 15183329 4 18340761568182655083 15419008 47 18412257328991301297 15716309 27 18412545435908186823 17844677 252 18333455347887176509 18608769 82 18261958543761128795 19141452 34 18201434826218276422 19489759 90 17822010904852210905 21033648 29 18200858635403200401 21095086 128 15863787292372952226 21150785 3 13551191104385021323 21236236 1 18059857199474169345 21267235 1 18409171008356801876 21279426 13 18195809570074497255 21315759 40 16225765215965687003 21623969 137 18202286891853062430 22224240 67 16486965199199215486 2297311 6 18040435482310886541 23198884 109 16225768501584156036 23402539 116 17988636411463129189 23559900 14 18130215047530423288 246663 6 17676492756945148043 300161 21 12607409879803834949 3004659 81 18187083953909328580 328311 84 18411140225123921062 3545911 37 18413107264263324559 4073 2 18188211021789099058 4325135 7 12179843905079694282 5104073 3 18339358553060231465 59755656 215 18337108973887400374 59755656 520 17313382348696742667 67856867 119 12247381437076097099 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 429.04 21.74 1.58 0.82 0.68 0.25 0.01 -5.32 3.46 -0.17 -0.09 -0.14 0.04 1.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 920.559 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 98 38 47 80 50 29 66 6 24 22 92 20 64 101 52 49 3 25 91 1 65 79 15 68 74 14 30 42 102 77 99 57 60 81 45 85 96 75 76 17 100 27 54 39 35 10 103 11 63 41 23 16 53 73 9 56 34 87 88 18 84 31 89 69 13 44 70 21 5 40 33 67 32 48 95 19 4 93 7 82 46 28 36 55 12 8 51 59 37 26 94 83 43 86 72 61 78 90 71 97 58 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 0.09 11 -0.15 12 -0.15 13 0.13 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.41 19 -0.15 2 -0.09 20 -0.15 21 -0.15 22 0.63 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.4 33 0.4 4 -0.52 5 -0.52 6 0.91 7 -0.51 8 -0.85 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 8 donor 3 7 8 18 cation 6 10 16 17 19 20 21 rings 6 9 11 12 13 14 15 rings 23 0 0 0 1 1 0 0 1 2