33334 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 16 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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 9 9 11 11 12 13 14 14 16 16 17 17 18 18 19 19 20 21 21 21 7 10 12 21 15 8 10 10 15 25 14 15 26 8 9 11 12 22 13 23 13 24 16 17 18 27 19 28 20 29 20 30 31 32 33 34 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 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 1.8053 6.6554 -1.7697 1.1366 -0.6568 -2.9704 3.0777 2.5233 4.4665 0.6582 3.3919 5.3036 4.7755 -4.3135 -1.8001 -5.337 -4.5767 -6.6611 -5.9007 -6.9428 7.1347 4.8226 2.9898 5.4371 -0.8155 -2.8441 -5.1284 -3.8308 -7.4726 -6.1218 -7.9738 6.8392 6.8413 8.2287 -1.775 0.1248 1.18 0.716 -0.8888 -0.8244 -0.6113 0.6722 -0.8192 -0.5063 1.7855 0.2995 1.5858 -0.3795 -0.0462 -1.3128 0.9804 -0.8739 1.4194 0.4921 -1.2182 -1.8424 2.7947 2.4484 -1.8924 -1.8335 -2.379 1.7607 -1.5957 2.4829 0.834 -1.7522 -1.7517 -1.1701 0.002 -0.003 0.0008 0.0035 0.0022 0.0002 0.0012 0.0018 -0.0002 0.0031 0.0004 -0.0014 -0.0011 -0.0011 0.0012 -0.0015 -0.0008 -0.0017 -0.0009 -0.0014 -0.0032 -0.0006 0.0006 -0.0021 0.0018 0.0005 -0.0015 -0.0004 -0.0021 -0.0005 -0.0016 -0.9128 0.9074 -0.0043 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000823600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 62.6648 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.639 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18412543219778947555 11089746 13 17632854239444028465 11315181 36 18201721761016084169 11524674 6 16917348156213731255 11719270 70 18201435857564750486 12091667 2 18412545418950039043 12107183 9 17690844458889321521 12166972 35 18259988188574741412 12236239 1 18272651263753693951 12516196 113 18060699502895704649 13167372 99 18412827958277026385 13533116 47 17168132400259342122 13785724 45 17763180246233642602 14170010 4 18412824690576690024 14251764 18 18334011705645475368 14251764 46 18410854360621841251 14528608 73 18413107290423336653 14933364 13 18409450293195551709 15183329 4 18408039589501256881 15927050 60 18334573563961163019 17844677 252 18411144640867447937 18681886 176 18271519879305541930 19489759 90 17312821576760731441 20281389 69 18334010605443238317 21267235 1 18410579482741251534 21315763 129 18410856572799491845 21315763 28 18411136957086169615 220451 1 15936405658662784675 22224240 67 14273738482172021272 23035841 295 18260266347683042915 23402539 116 18272928340821030805 23536379 177 18410855460481583395 23559900 14 18340199808563279873 23622692 88 15213021565486204402 29717793 49 17846503625719601092 3004659 81 18334856121563920152 335352 9 18410295818307335246 34797466 226 17703518778488886061 350125 39 18410572873071776940 3545911 37 18410011030908343791 4073 2 17968663825119530762 4214541 1 18410575089759899457 42788 4 18410856572556346471 4325135 7 18412543219752541575 4463277 17 18411136939410402253 5104073 3 18261397698615534891 542803 24 17530966894997070797 54446538 1 18343021094711428489 59755656 215 18408608033066353478 59755656 520 17821725061435506851 8209 1 18410573985156745407 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 409.34 20.41 1.66 0.6 7.71 0.15 0 -0.08 0.03 -0.52 0 0 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 878.112 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 227.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 6 5 7 2 8 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 10 0.44 11 -0.15 12 0.08 13 -0.15 14 0.12 15 0.69 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 22 0.15 23 0.15 24 0.15 25 0.37 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.57 5 -0.49 6 -0.55 7 0.04 8 0.23 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 5 1 4 7 8 10 rings 6 14 16 17 18 19 20 rings 6 7 8 9 11 12 13 rings 21 0 0 0 0 0 0 0 1 5