54684448 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 39 40 41 42 43 8 8 8 8 6 6 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 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 11 11 12 12 13 13 14 14 16 16 17 18 18 19 19 20 20 20 21 22 23 23 23 24 24 24 25 25 25 9 35 15 24 10 15 8 10 11 7 9 12 10 13 9 15 14 26 16 27 17 28 18 19 17 29 30 21 31 22 32 21 22 23 33 34 36 37 38 25 39 40 41 42 43 1 1 1 1 2 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 5 8 10 11 26 14 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 39 40 41 42 43 3.8781 2.0632 -1.3199 1.9463 0.1355 2.2562 0.9456 1.528 2.5354 -0.1858 -0.9265 3.2905 0.6798 -2.3327 1.869 3.0247 1.7207 -2.9592 -3.041 -5.0024 -4.2941 -4.3759 -6.4298 2.4044 2.5901 -0.7968 4.3249 -0.3321 3.8389 1.514 -2.4199 -2.566 -4.7706 -4.9166 3.9793 -6.9862 -6.9281 -6.4935 3.3343 1.5993 1.6737 3.3799 2.8523 0.1351 2.7708 -1.463 2.5868 0.3308 -1.5967 -2.0397 0.7279 -0.1673 -1.0843 1.1378 -2.5493 -3.3923 0.7431 2.136 -3.8963 -4.317 0.8735 0.2366 -0.0087 0.4977 -0.1392 -0.4097 4.1567 4.7306 2.1808 -2.2638 -3.7442 -4.615 -5.3639 1.2663 0.1286 0.6024 -0.5342 1.0889 -0.2723 0.1991 -1.4619 4.2598 4.6911 4.6184 4.1942 5.7912 -0.4224 0.4938 0.4238 -1.811 -0.2209 -0.0548 0.1817 -0.4013 -0.3139 0.1539 -0.3847 -0.0252 0.443 -0.2273 -0.6857 0.2333 0.468 1.0121 -1.317 0.072 1.1618 -1.1674 0.2323 0.3837 1.7722 -0.664 -0.2027 0.6263 0.2514 0.6692 1.8707 -2.2891 2.1329 -2.0234 -0.5747 -0.7012 0.9944 0.5268 -0.1868 -0.1331 2.361 2.3082 1.7252 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03426B2000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 81.6462 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.468 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17259595562631329232 10411042 1 18049161072954826642 10967382 1 18335424513288631422 1100329 8 18339642351846233770 11115154 58 17188641449030026213 12107183 9 17835812894096180649 12160290 23 17250056199753570260 12236239 1 18131351865744921475 12403259 226 18188769418939594693 12553582 1 18121501245691579990 12788726 201 16896775992656610501 13009979 54 17843407271631230803 13134695 92 18267294340060903788 13140716 1 18265895937416740136 13533116 47 18409737257778549401 138480 1 18337953372630574688 13911987 19 18044406914258091758 13955234 65 18411138056576640387 14790565 3 18263098746051531020 14955137 171 18410013213332284562 15230672 131 18119532296610703860 17980427 26 18199172039899607148 1813 80 18054236435955911127 19319366 153 18127686235432249469 19591789 44 18119546571894520118 20645477 70 18114180817980765823 21041028 32 17906180550713207809 21049683 271 18188503384523502110 21120745 212 17764885602058354724 221490 88 18116998788857559759 22149856 69 18118141367092883371 2255824 54 18412546509022244006 23558518 356 17836643398393338222 23559900 14 18113339704686580045 23845131 108 18122339352956161763 2748010 2 18044951300666299486 283562 15 17975983051520876490 3091708 16 9399855185405994736 3178227 256 18336280010364306304 350125 39 18119260698907987738 3886686 26 17907550856762938168 4409770 3 17112672247511508542 458136 41 18262255416005360133 46194498 28 17458635501437377887 474 4 18270675505915543497 495365 180 18336265759684326113 57124632 79 18339630252248823009 6442390 28 18049450541033746267 653340 110 17618504727864416275 7097593 13 18196381325180607201 7364860 26 18409448072533903438 7399639 24 18189041149005302221 84936 182 18200032974684011617 9709674 26 18114752547111324779 9777508 108 17619349153011072944 9981440 41 17979062014083879697 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 491.01 8.99 5.6 1.15 16.07 2.5 0.04 -1.56 -0.41 -10.16 -2.23 0.24 0.91 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1076.738 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 265.2 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 3 2 5 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.53 10 0.47 11 -0.18 12 -0.15 13 -0.15 14 0.03 15 0.71 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.14 21 -0.15 22 -0.15 23 0.14 24 0.28 26 0.15 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 0.45 4 -0.57 5 0.01 6 0.03 7 0.09 8 0.01 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 donor 1 3 acceptor 1 4 acceptor 6 14 18 19 20 21 22 rings 6 5 6 7 8 9 10 rings 6 6 7 12 13 16 17 rings 25 0 0 0 1 1 0 0 1 4