46495021 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 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 -1 3 -1 6 1 7 1 1 2 3 4 5 6 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 15 16 18 18 19 20 20 21 21 22 22 23 17 6 7 6 7 12 13 9 17 27 19 18 23 14 15 17 15 16 14 16 24 25 26 19 20 28 21 29 22 30 23 31 32 2 1 1 2 2 1 1 1 1 1 2 1 2 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 9 -1 8 19 28 18 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 0.1813 -2.3315 -4.5511 -4.4642 -5.9902 -3.2787 -4.8188 0.9699 2.263 4.9522 -1.4162 -3.0001 -3.7631 -2.4528 -1.6898 -4.0368 -0.0497 4.5693 3.1152 5.4506 6.8125 7.2453 6.2838 -2.222 -0.8905 -5.0585 0.795 2.7933 5.1043 7.5354 8.302 6.5694 2.0607 -3.5577 3.0736 -3.1405 1.4189 -2.7532 1.8483 0.0594 0.4366 0.9666 0.4597 -1.3614 0.9186 1.3727 -0.9074 -0.4485 0.9328 -0.2297 -0.4554 -1.2102 -0.9457 0.2738 1.1878 2.4351 -1.6202 -0.8025 -0.8464 -1.4323 -2.1589 -1.6885 0.5016 2.1535 -0.8346 -0.3183 0.3642 -0.0069 0.4628 -0.1441 0.3302 0.0207 -0.1187 -0.3046 -0.2074 -0.1007 0.1355 -0.0145 -0.2505 0.0923 -0.3629 0.1953 0.2702 0.6217 0.5292 0.0204 -0.3792 0.0217 -0.4331 0.209 0.4434 0.677 1.0175 0.8531 -0.0607 -0.7831 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C5752D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.1509 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.075 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18271794748870510472 10411042 1 18051692445987437503 10595046 47 18335139847578033028 11045977 3 17988636419836805584 11315181 36 18334011726350146172 11524674 6 17561360673480950254 11545043 162 18060414755037727178 12107183 9 18048027481299309378 12236239 1 18260550026568781060 12616971 3 17458350753753486196 13167823 11 18335416885764102978 14251764 18 18411420605226882105 14844126 61 18339081592258185659 14866123 147 18409451427626743563 15021287 119 17313110747796948597 15042514 8 18337114574994018875 15250474 111 18262221275653852498 15348495 7 18201148940979955544 15537594 2 17822006480561272874 15849732 13 17894915105547840405 16110190 28 18408044009112333516 17093844 174 18409443691662084512 17492 89 18048315836639320515 17844677 252 18341055228435512104 19141452 34 18408604747004616596 20681677 155 18335420149237407450 21236236 1 18410574015279960979 21267235 1 18335143154196870971 220451 1 18186522086387782106 22950370 63 18335137609773536188 23081809 10 18040436620756417830 23402539 116 18334572456364657638 23522609 53 17969527973362698188 23559900 14 18270109231536109465 23622692 118 18267582597318586391 25147074 1 18042135399742748885 335352 9 18410289247065251847 4073 2 18187369861450752570 4214541 1 18411135844473427048 5104073 3 18340196471431349696 5364581 5 18056181695590755912 5486654 36 18041005097911035635 559249 180 18335417972063703203 58260988 114 16733564813732715859 59755656 520 18409162187021295311 6327066 14 18190454953634512021 67856867 119 18262241144214540916 7226269 152 17988362568511720817 7495541 125 18271522092089477080 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 419.08 18.03 2.9 0.68 25.05 1.81 0 -1.5 -2.27 -5.84 0.13 0.18 -0.06 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 901.105 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.9 Conformer RMSD 7 2010.07.16 0.8 Diverse Conformer ID List 6 2010.07.16 1 5 4 8 3 6 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 -0.62 11 0.09 12 0.13 13 0.13 14 -0.15 15 -0.15 16 -0.15 17 0.54 18 0.4 19 0.3 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 0.15 25 0.15 26 0.15 27 0.37 28 0.06 29 0.15 3 -0.52 30 0.15 31 0.15 32 0.15 4 -0.52 5 -0.52 6 0.91 7 0.91 8 -0.37 9 -0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 acceptor 6 10 18 20 21 22 23 rings 6 11 12 13 14 15 16 rings 23 0 0 0 1 1 0 0 1 2