2258395 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 37 38 35 8 8 8 7 7 6 6 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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 20 21 21 22 22 23 23 24 24 25 15 9 10 11 7 9 10 10 11 26 12 13 9 11 14 15 27 16 28 17 29 18 18 30 20 31 32 20 21 22 33 23 34 24 35 25 36 25 37 38 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 8 9 11 14 29 17 2 1 17 14 31 20 33 19 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 37 38 -5.7176 -1.4778 -2.9648 1.5168 -2.3179 -0.7585 -3.691 0.0845 -1.2994 -2.0932 0.379 -3.983 -4.6953 1.1165 -5.3048 -6.017 2.4971 -6.3218 4.8965 3.5182 5.2982 5.8774 6.6395 7.2187 7.5997 -0.5998 -3.2365 -4.5128 0.9456 -6.807 2.8185 -7.3562 3.3179 4.6032 5.6025 6.9383 7.9666 8.6443 3.4143 1.5123 -2.7795 -2.0567 -0.5932 -2.3741 -0.1312 -0.1741 0.354 -1.9659 -1.6025 1.1838 -1.0112 0.6778 1.6271 -0.5679 0.2657 0.7512 0.7585 1.1325 -0.5757 1.7173 -0.94 1.353 0.0244 -3.3621 1.8714 -2.0182 1.737 -1.2435 -0.6978 1.0819 2.1794 -1.3646 2.759 -1.9728 2.1037 -0.2589 -0.6824 0.6523 -0.5903 -0.1715 0.0194 -0.242 0.0645 0.1282 0.2757 -0.2692 -0.1016 -0.2714 0.4439 0.221 -0.2273 0.4881 0.1102 0.1525 0.0851 0.2057 0.271 -0.2222 0.1532 -0.3404 -0.1526 -0.4209 -0.6548 0.8017 0.3985 0.8035 -0.215 0.1965 0.4235 0.5461 -0.3739 0.3074 -0.5783 -0.2425 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002275DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.6726 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187088322065376137 100830 39 18410293596928658097 10165383 225 18272373054160313169 10411042 1 17906172107831734519 11315181 36 17203332251331102648 11524674 6 17132115766266143423 11578080 2 17024571306009483351 11719270 70 18130786729590369566 12236239 1 18186519917139192936 12788726 201 17774723047870524865 13533116 47 17417816098345023094 14251752 14 18410854365370612768 14251764 18 18333448764071011510 14856354 85 16443072711660397899 14933364 13 18334577949475147112 15021287 119 17603590754851424709 15183329 4 18411976971079646318 15461852 350 18343576361748787325 15849732 13 18113338626132954324 15927050 60 18408601478477742578 17780758 139 11746937556453818373 18608769 82 18340209695736348083 19611394 137 17896616161905269403 20281389 69 18408322202813502024 20621476 66 18409169917693617012 21033648 144 18115862994052800077 21236236 1 18342456001769896991 21267235 1 18339645667434872987 21279426 13 18270686355044722142 22224240 67 14562530708639043120 23402539 116 18272366512017617004 23536379 177 18334012800609019384 23559900 14 18059569256724688304 23569943 247 11526302973445984020 2838139 119 18341607131363685725 3004659 81 18409450294065729944 335352 9 18341894120930600861 350125 39 18410854348122249728 3545911 37 18342740727952025834 4073 2 17968662743758144650 4938544 92 15574985144995687695 5104073 3 18116440246120339819 5265222 85 18339647870842337910 559249 180 18412823607591219446 59755656 215 18343304730488952526 59755656 520 17603583062354040066 6327066 14 18190171301193745933 6328613 192 18409449206759119768 6669772 16 17846505798440959839 7226269 152 18131071532501797617 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 492.86 20.59 2.71 0.7 21.38 0.31 -0.01 9.7 -0.6 -3.63 -0.62 -0.23 0.05 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1063.132 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 3 2 5 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.11 10 0.69 11 0.62 12 -0.15 13 -0.15 14 -0.15 15 0.11 16 -0.15 17 -0.15 18 -0.15 19 0.03 2 -0.57 20 -0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 0.03 9 0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 anion 6 19 21 22 23 24 25 rings 6 5 6 8 9 10 11 rings 6 7 12 13 15 16 18 rings 25 0 0 0 2 2 0 0 1 3