80946 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 8 8 7 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 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 15 12 26 14 6 14 21 5 6 7 8 10 9 12 16 11 17 11 18 13 19 20 13 22 15 23 24 25 1 1 2 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 2 1 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 -2.9962 3.8747 1.7604 -0.5269 -1.384 0.8639 -1.0857 -0.8252 1.4018 -2.7747 0.5589 -2.4698 -3.3126 3.1577 3.7577 -0.4761 -1.4649 2.4541 -3.4526 0.9765 1.3639 -4.3914 3.4511 4.8489 3.4232 -2.272 -2.6619 0.2177 -0.8228 0.0576 1.1837 0.253 -1.2309 2.4721 1.5403 0.9883 2.6477 -1.4065 -0.299 -0.7777 -2.1614 -2.1289 3.3522 1.7789 1.8394 3.6505 -1.7555 -0.43 -2.6981 -2.092 -2.7111 -3.3109 0.0006 0.002 -0.0001 0.0002 -0.0002 0.0004 0.0004 -0.0005 0.0003 -0.0005 -0.0002 0.0002 -0.0003 -0.0009 -0.0014 0.0009 -0.0009 0.0001 -0.0008 -0.0004 -0.0006 -0.0004 0.9009 -0.0195 -0.8858 0.001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00013C3200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.0165 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.398 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18339927000567107518 10967382 1 17906172111107602817 11132069 177 18338792325898978808 11680986 33 18340477988967654385 12032990 46 18410296891041447419 12553582 1 18410577309604454918 13140716 1 18412549825048246017 14115302 16 18187091619766439421 14790565 3 18051139090231521025 14911166 2 18336536132666195749 15001771 113 18338520845190073945 15375462 189 18186520986026958754 15442244 35 18340210777735335969 16945 1 18338517439296845317 17804303 29 18270685259875365136 17990270 104 18192708071321986193 19591789 44 17403746544985630609 20510252 161 18055631716174564040 20645477 70 17831566944966835519 20871998 184 18201718405744481022 20871998 22 18411418457400095994 21029758 11 18342447119888279021 21267235 1 18410022030409597426 21296965 67 18410573993910223337 21501502 16 18266748054891989301 221490 88 18118970440834128083 22213442 358 18411136978065101408 2334 1 18266741470554000789 23402539 116 18199456676425492717 23463225 33 18410858758837157556 23552423 10 18119533382160496613 23557571 272 18129669587000056380 23559900 14 18340480051026378794 2748010 2 18338790229886561357 34934 24 18409439276356361794 427121 178 15908585643990791241 54173680 148 18338517443391073243 5493415 88 18339640139294563137 5902787 121 18335977653299027714 7364860 26 18124875917496775608 81228 2 18194977252889501856 8809292 202 18335987484379058298 9709674 26 18126848192713308358 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.97 5.92 2.87 0.6 3.91 0.34 0 -3.83 0 -0.57 0 -0.02 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 634.498 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 159.5 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 21 1 -0.53 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 0.57 15 0.06 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.37 22 0.15 26 0.45 3 -0.55 6 0.12 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 acceptor 1 3 donor 6 4 5 6 8 9 11 rings 6 4 5 7 10 12 13 rings 15 0 0 0 0 0 0 0 1 6