44330339 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 8 8 8 8 8 7 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 2 2 3 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 20 20 9 31 11 33 18 20 15 19 20 8 15 29 8 10 13 21 9 22 11 23 12 24 25 12 26 27 28 14 16 15 17 18 30 19 32 19 34 35 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 7 8 13 10 21 2 1 8 6 9 7 22 2 1 9 1 8 11 23 1 1 11 2 9 12 26 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 31 32 33 34 35 4.112 3.772 -3.7248 -0.3248 -4.4513 1.4126 1.0269 1.8759 3.3704 1.5411 3.868 3.0365 -0.4401 -0.8877 0.0741 -1.3799 -2.2355 -2.6995 -3.1147 -4.8314 1.1294 1.7168 3.553 1.3476 1.0048 4.927 3.203 3.3535 2.0929 -1.1025 5.0518 -2.5884 4.1016 -5.5848 -5.2752 -1.2528 1.3808 1.9015 -3.3429 -0.3666 -1.8476 0.5157 -0.4965 -0.3543 1.949 1.0739 2.0772 0.2783 -1.0559 -2.1866 1.3213 -1.3428 1.0096 -0.2835 1.0224 0.2964 -0.3644 -0.6419 2.2615 2.6522 1.1509 1.9245 3.0992 -2.6018 2.3553 -1.1509 -2.3557 2.2873 1.1381 1.3173 0.6367 1.4425 0.0699 -0.3013 0.4315 -0.1596 -0.6627 0.1317 -0.1875 -0.4385 0.0505 -0.7433 -0.3306 -0.1242 -0.2008 -0.2825 0.1381 -0.0158 0.1892 0.3565 -1.7365 1.2114 -1.2307 0.5958 -1.0867 -0.22 -1.8165 -0.5045 -0.1736 -0.4515 0.4085 0.2997 1.5657 -0.4311 1.3143 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A46D6300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.541 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.107 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17185316444521604055 10493431 412 18339077193958070288 10608611 8 18263927653095672885 10616163 171 18120662584912975182 10967382 1 18409732850176817596 11132069 177 18408038528744710581 11370993 70 18411134732076916953 11543360 7 15554443037256279261 12173636 292 18341326790242361047 12251169 10 18334292102105463772 12403260 363 18410005533714169413 12500047 106 18270678796181816744 12592029 89 18336272262359608755 12788726 201 17539693916577433626 13140716 1 18409167718380029395 13380535 76 18408045104555964047 13544592 145 18201168684971027838 138480 1 17761777265053705511 14178342 30 18049989284978800930 14787075 74 18059570347551039145 14790565 3 18336278906811756868 15042514 8 18120942973353124355 15196674 1 18409731767934775141 15256400 18 18410292471799863024 15309172 13 18410579482962849611 15442244 35 18408600388098224630 15536298 74 18413393115801030556 16945 1 18194118753567630342 1813 80 16877938309752746956 18186145 218 18272664432197419452 19591789 44 18410014359608575871 19784866 9 18342179904144689881 200 152 18271516564287082717 20157964 124 18266175033979062261 20510252 161 18272096049310699065 21267235 1 18336558152320028199 212916 134 18271792553962932440 21501502 16 18265894838110951182 21524375 3 18412828001427029383 21731228 192 18410580608181237603 22854114 111 18408325475314480157 22854114 59 18410014333912534097 23184049 59 18333448742153096036 2334 1 18337676415769575108 23402539 116 18272927249788788749 23463225 33 18334013899804207452 23558518 356 17758114091883929876 23559900 14 18272657848671807956 25147074 1 17970622120575671428 2748010 2 18263922138167657054 3091708 16 9048292943684500731 335352 9 18337674118284026766 350125 39 18337676313102108820 42630746 31 18341899546059728183 474 4 18409735036726757729 5104073 3 18409171008604677161 58807428 26 18335413565121387338 6333272 397 18410296916869214953 633830 44 18202005391296393733 69090 78 18410853295638834935 7097593 13 18115009884276815154 7364860 26 18197502826735100727 7808743 9 18122907792226700288 7832392 63 18338515365254610574 8272917 22 18269563736851368733 84936 31 17058934338343261910 9709674 26 18409739443389960423 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 377.26 8.15 2.62 0.78 2.5 1.26 0.1 -3.36 1.86 -0.42 -0.28 -0.46 -0.16 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 839.815 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.68 11 0.28 13 -0.14 14 0.09 15 0.54 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.68 20 0.56 29 0.37 3 -0.36 30 0.15 31 0.4 32 0.15 33 0.4 4 -0.57 5 -0.36 6 -0.73 7 0.14 8 0.3 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 3 5 18 19 20 rings 6 13 14 16 17 18 19 rings 6 6 7 8 13 14 15 rings 6 7 8 9 10 11 12 rings 20 4 4 0 0 0 0 0 1 2