54676905 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 35 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 7 7 8 9 9 10 11 12 12 13 14 14 15 16 16 16 8 11 10 15 25 7 10 18 17 8 9 12 11 19 14 13 13 20 21 15 17 16 22 23 24 1 1 2 1 1 1 1 1 3 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 14 10 17 15 4 16 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 -1.3028 -4.0903 0.7624 2.8608 0.1313 3.2248 -1.2824 -2.0696 -1.8849 1.028 -3.2745 -3.4594 -4.0617 2.4608 3.3055 4.764 2.888 0.5099 -1.343 -4.0895 -5.1458 5.3696 5.1122 4.9587 1.9119 -3.1338 2.6091 1.7193 1.753 -0.4487 -1.8424 -0.3656 -1.4601 0.847 0.5633 0.9653 -1.3419 -0.1293 0.102 0.7294 0.404 -0.9705 -1.3594 1.7341 -2.1837 -0.0537 1.2876 -0.4093 0.1141 1.9049 0.9057 -0.6801 -0.5859 1.4633 0.0482 -1.7322 0.0848 0.4426 -0.2499 -0.2722 -0.2267 0.4658 0.1312 -0.204 0.6405 0.8133 -1.0444 0.2999 -0.5402 0.7419 0.1541 0.5862 0.1714 1.8512 1.3316 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03424DA900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.4647 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18059012916240391656 10608611 8 18413106177789754857 10646746 165 18408880733055554760 10922523 26 18413112779164830663 12173636 292 18334572422063026183 12500047 106 18409724071374453848 12553582 1 17328037971038067611 13140716 1 17827365685113987987 13296908 3 18341619208700789742 13544592 145 18268436745690757534 13675066 3 18413110558782854397 14178342 30 18187076308303364442 15042514 8 18043816596752344315 15219456 202 18272936011564120990 15375358 24 18413386544780746342 1813 80 15792279386004610866 18186145 218 18340774736789741985 19049666 15 18343026557846135674 20279233 1 18342742939760086390 20510252 161 18412265047558423273 20600515 1 18259981574530645516 20645477 56 18411702097478297201 20645477 70 17489310737432728614 20832881 197 17910684154767648238 21065201 7 18333453122898529011 212916 134 18264749026778143497 22943178 12 18343023293692187167 23402539 116 18337662135837025615 23526113 38 18130780131902956681 23557571 272 18410856585467921032 23559900 14 18339647729129574902 2748010 2 18263089842399339447 474 4 15050584176518339866 495365 180 17845921932122815270 573450 72 17967801756463337401 6049 1 18269854119052284867 633830 44 18270111297863453509 69090 78 18272086136711133847 81228 2 18118410776778549731 9709674 26 18341335590483092510 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 340.04 8.79 2.81 1.12 3.05 1.17 0.17 -3.11 -0.3 -2.61 -0.25 1.27 0.16 1.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 678.808 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 204.7 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 14 2 8 15 10 5 7 11 9 6 3 4 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.11 10 0.62 11 0.11 12 -0.15 13 -0.15 14 0.08 15 -0.06 16 0.14 17 0.49 18 0.37 19 0.15 2 -0.11 20 0.15 21 0.15 25 0.45 3 -0.57 4 -0.53 5 -0.55 6 -0.56 7 0.12 8 0.11 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 7 8 9 11 12 13 rings 17 0 0 0 1 1 0 0 1 8