6278000 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 8 8 8 8 7 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 18 6 12 10 17 10 5 28 9 7 8 10 8 9 19 20 21 11 12 13 14 15 22 16 23 16 24 25 18 26 27 29 30 31 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 6 1 7 8 10 3 1 7 6 8 9 19 3 1 5 -1 4 9 11 7 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 0.0596 -2.3941 -3.0577 0.5261 1.5067 -0.8943 -0.4071 -0.7605 0.999 -2.233 1.691 1.1683 2.8516 1.8204 3.4904 2.9779 -3.6618 -3.6826 -1.1173 0.0426 -1.6611 3.2689 1.4317 4.3924 3.4816 -3.812 -4.459 1.005 -4.64 -3.5151 -2.879 -0.6694 -0.5139 -0.4434 3.5152 2.5239 0.3074 1.4541 1.6814 1.4204 -0.252 0.1256 -0.8537 -0.1366 -2.0817 -1.3713 -2.341 -1.0665 -1.2985 1.8096 1.8586 2.2464 0.6074 -2.8412 -1.5754 -3.2979 -2.0169 -0.3679 4.2877 -1.7215 -0.3595 -1.9813 1.4223 -0.6041 1.6076 -0.6914 -0.7583 0.9557 0.1141 1.5572 -0.3211 0.7242 -0.22 0.6329 -0.9542 0.7672 -0.8259 0.0345 -0.9724 -2.4683 -0.6307 2.2631 1.7677 -1.627 1.4405 -1.3958 0.1358 -0.4482 -0.695 -1.0364 -2.7854 -3.0061 -2.7634 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005FCB7000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.5814 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.454 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 15295128631435888224 11578080 2 17987777649494872377 12202030 40 16986596334765245006 12400797 292 18268428108321712126 12553582 1 18337399248772143466 13083527 12 18126254585256317882 14181834 199 18192132992375717592 14787075 74 17773874393020273616 14817 1 9326387952968306969 14863182 85 17556557057360659190 15852999 172 17760076715565117560 15906896 17 17614283260317534677 16945 1 18262243321071298144 18186145 218 16805610226415391611 200 152 18261394382521298214 20361792 2 18411702049801146623 20388580 30 18342729758732380143 20645477 70 18263641934775754055 20671657 53 18409440371599636607 21634736 98 18270402831347882526 21731516 1 18272088275272420807 22112679 90 18197801919715054344 22802520 49 17894625981097147365 23114952 82 17895758524964962925 232386 152 16988842813061540231 2334 1 18189634760439566448 23388829 49 18342186548290193976 23402539 116 18338803312631498314 23419403 2 15293164933959707368 23598291 2 18200329787231230357 238 59 17974272520206402943 2748010 2 18261685761687091544 34934 24 18046080271554211448 4175511 376 18116418431090068014 427121 178 8357127986091687437 449060 23 18130235852188416134 53812653 217 17758684338918130932 6338986 31 18339070484934284822 6438718 38 17980776938627365121 81228 2 17973157323236950456 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 341.97 5.64 2.8 1.66 2.47 1.92 0.22 -4.78 2.41 -1.04 0.79 1.41 -0.29 -1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 741.637 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 187.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 31 25 16 6 19 30 10 29 7 26 14 17 24 22 8 21 11 15 23 3 20 2 18 5 27 28 12 13 4 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.23 10 0.72 11 0.09 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.28 19 0.1 2 -0.43 20 0.1 21 0.1 22 0.15 23 0.15 24 0.15 25 0.15 28 0.4 3 -0.57 4 -0.34 5 -0.51 6 0.15 7 -0.1 8 -0.2 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 3 acceptor 1 4 anion 1 5 acceptor 6 11 12 13 14 15 16 rings 7 1 6 7 8 9 11 12 rings 18 2 0 2 1 1 0 0 1 2