11821800 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 8 8 8 8 8 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 24 2 25 2 26 2 27 2 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 10 10 11 12 13 13 14 14 16 16 17 17 18 18 19 19 8 12 11 28 9 15 29 20 30 8 9 11 9 10 12 13 16 17 14 21 15 22 15 23 18 24 19 25 20 26 20 27 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 2 1 1 1 2 1 2 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 -1.2047 -2.3782 0.085 -5.7525 6.2321 -1.728 0.6568 -2.1108 -0.2925 2.1155 -2.6961 0.1299 -3.4636 -4.0486 -4.4317 2.7929 2.8268 4.1752 4.2091 4.8833 0.7221 -3.7643 -4.8024 2.2551 2.3155 4.6949 4.7492 -1.4166 -6.2813 6.5571 2.0341 -2.6682 -1.8367 0.6717 -0.2753 -0.3359 0.4744 1.0049 -0.6727 0.278 -1.3435 1.7081 1.346 -0.9999 0.3419 0.1706 0.1988 -0.0153 0.013 -0.094 2.615 2.3907 -1.7838 0.2291 0.2794 -0.0982 -0.047 -2.7885 -0.1446 -0.3064 -0.0211 -0.0024 -0.0669 0.043 0.042 -0.0112 -0.0275 -0.0073 -0.0335 -0.0089 0.0021 -0.0207 0.01 0.0199 0.0238 1.2075 -1.2081 1.2247 -1.1909 0.0255 -0.0114 0.0132 0.0307 2.1508 -2.1644 2.1753 -2.132 0.0045 0.0511 -0.8743 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B462E800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.2168 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.625 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17774426271154141274 10062212 137 18260546766319533095 11045977 3 18131344241408091648 11132069 177 18413108364012218701 11315181 36 17918278662222258456 11646440 116 18131361821442256065 12011746 2 18413101750121422061 12107183 9 17247784157917638928 12236239 1 17749108889962795020 12390115 104 18057052311358123849 12403814 3 17458060444044930277 13140716 1 18267024032532126953 13288520 33 18411138038916761788 13675066 3 17988640843341662834 13760787 19 17676206891968639347 13760787 5 17458341965743957079 13862211 1 18410571821174015559 14386348 63 17846502534650078246 15042514 8 18337675347167295739 15099037 51 18411138043739288933 15196674 1 18338799034458728781 15375358 24 17988926673399407055 16752209 62 18334566949662741683 16945 1 18410856564536260501 17804303 29 18340768234230536817 1813 80 16950567623714218214 18186145 218 15864349198791673320 19141452 34 17775285001787184967 200 152 16443060591251956900 20028762 73 17986112027429941135 20279233 1 17775290469116833830 20645477 70 16414924041631637204 21033648 29 16916774159134614128 21267235 1 18337114557413287931 21279426 13 18055356838082626957 2297311 6 18343028778682110636 23175994 123 17203612600900008745 23366157 5 17826511359815201260 23402539 116 18342451560435661327 23536379 177 16009027263785582949 23557571 272 18202005387355061612 23559900 14 18343024419543545372 26918003 58 16988844990493849714 3004659 81 18335143047566376678 335352 9 18410573998790915829 34934 24 18412259519719326127 3545911 37 18411700963148020998 5104073 3 18339366391365094777 5385378 56 18268438928204212859 542803 24 17603587434830596236 559249 180 18041835104546153930 59755656 215 18340209588024633694 67856867 119 18116718602830234068 69090 78 17346874563515142806 77492 1 17676488345971484724 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 382.24 11.31 1.69 0.91 4.74 0.43 -0.01 0.26 -0.19 -1.88 0.02 1.1 -0.03 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 856.778 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.16 10 0.03 11 0.08 12 -0.07 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.57 30 0.45 4 -0.53 5 -0.53 6 0.09 7 -0.01 8 0.08 9 0.47 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 6 1 6 7 8 9 12 rings 6 10 16 17 18 19 20 rings 6 6 8 11 13 14 15 rings 20 0 0 0 0 0 0 4 1 24