2878064 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 35 16 16 7 7 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 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 10 11 11 12 13 13 14 15 15 16 16 17 17 17 18 19 20 20 21 19 6 18 10 14 9 10 22 7 11 13 17 9 15 16 14 12 12 23 22 18 24 25 19 26 20 27 28 29 30 31 21 21 32 33 1 1 1 1 1 1 2 3 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 11 6 23 12 10 22 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 26 27 28 29 30 31 32 33 -4.8498 4.2085 -0.2149 -0.8218 3.3663 3.4759 4.2758 -3.2789 -2.002 0.1858 2.046 1.5544 5.5967 -1.8766 -3.4184 -4.3798 3.8894 5.6998 -4.6591 -5.6203 -5.76 2.5829 1.3555 6.4339 -2.6355 -2.5655 -4.3072 4.7116 3.6116 3.0381 6.5796 -6.4767 -6.7334 3.4701 0.6857 -2.7324 -0.2787 -2.6103 0.8295 1.2375 -0.3339 -0.9769 -1.1036 0.4994 -0.7611 1.4549 -2.3169 1.0166 -1.0608 1.4461 1.1923 1.6402 -0.4372 0.9133 -1.7738 1.3209 1.7869 -3.0653 1.5892 -2.1095 1.8761 0.4956 2.131 1.2737 -1.0018 1.3842 -0.5535 1.8761 -0.453 0.0885 -0.4115 0.3652 -0.6322 0.0663 -0.071 -0.0905 0.2795 -0.009 -0.144 -0.3675 -0.2537 0.5195 -2.0496 1.2042 -0.1202 0.6529 0.333 -0.2293 0.4581 -0.7451 -0.5493 -0.6128 0.7957 -2.6311 -2.517 -2.1237 1.8268 1.0097 0.4435 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002BEA7000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.8993 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113623387334704761 10670039 82 18335433339367356132 11069576 57 13110425428736602564 11552529 35 16808144789949282242 12107183 9 17899118426235365498 12236239 1 18040713718829384912 12390115 104 18272102565245799809 12403259 118 18114178644653604021 12403259 415 18339084783302302519 12422481 6 17676480597423611836 12507560 40 18409168783917280871 12596602 18 16805323335970328201 12633257 1 15864078680107723315 12760667 363 7853577911705823587 12788726 201 17536605357991881602 12969540 114 17060334141167426757 13673619 4 14274002296564730448 13785724 45 17832135027438168970 14123256 34 7997971309892551688 14341114 328 17458344164709359241 15081414 286 18272095971811864288 15183329 4 15913336788099856420 15196674 1 18410857612460691021 15238133 3 18261392273929674264 15961568 22 18114187436309559621 1601671 61 18410292536419713708 17844677 252 18336275522524505655 17857418 61 10375878462984831820 18222031 100 11025788808606579458 20281389 69 18411133662656674728 20645477 56 18343300405224861195 20645477 70 16128392492681119148 21033648 29 18343011203496763201 21279426 13 18200599099118898260 21302155 148 18335421253324129309 21421861 104 17896023370434958642 21452121 103 18410852127597829434 23198884 109 15841559587165556611 23559900 14 17983013345737625863 245318 6 16736947035194697636 2838139 119 18342446054335307076 314173 85 11602812489182982831 3459 39 18269817809594307568 350125 39 18338237038488992862 3545911 37 18343586265078337930 495365 180 17489582364434817094 5104073 3 18335144133723416555 5385378 56 18271252633598096675 59682541 52 16558482902456771316 59755656 215 18342181038511798166 633830 44 18336259038350840287 7064713 232 18334574637659989860 7808743 9 18338514243719591651 7970288 3 9150912567603047624 90127 26 18261967245290705659 960060 61 13398634961158025864 9981440 41 18334297552835902371 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 456.43 14.99 3.12 1.18 2.52 0.1 0 10.53 -2.29 1.98 0.88 -1.71 0.48 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 958.152 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 262.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 108 14 96 52 62 17 99 107 110 63 68 101 26 69 15 41 104 94 72 29 25 48 24 109 97 6 30 11 64 111 23 73 103 83 20 34 27 39 10 84 2 91 65 61 112 16 49 28 95 51 57 5 80 40 74 85 105 32 22 113 90 76 81 88 8 115 82 18 75 98 44 13 42 3 53 71 86 77 37 70 4 31 46 87 43 7 55 89 50 54 106 92 102 38 66 58 93 67 9 47 59 79 33 114 19 36 100 78 60 56 21 12 45 35 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.11 10 0.33 11 -0.11 12 0.11 13 -0.15 14 -0.11 15 -0.15 16 -0.15 17 0.18 18 -0.11 19 0.11 2 -0.08 20 -0.15 21 -0.15 22 0.49 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.08 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.56 6 -0.01 7 -0.18 8 0.05 9 0.17 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 5 2 6 7 13 18 rings 5 3 4 9 10 14 rings 6 8 15 16 19 20 21 rings 22 0 0 0 1 0 1 0 1 1