5368408 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 36 8 8 7 7 7 7 6 6 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 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 10 11 11 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 12 13 10 12 25 5 7 26 6 28 8 8 9 12 13 14 11 23 24 15 16 17 18 27 20 29 21 30 19 31 19 32 33 22 34 22 35 36 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 7 4 8 9 13 14 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 36 -0.0176 3.7177 -0.6414 3.5147 3.6607 2.4367 2.2714 1.6347 1.7149 -2.0614 -2.8685 0.2366 2.5502 0.3436 -3.0999 -3.3711 1.8787 -0.1782 0.6031 -3.8481 -4.1191 -4.3576 -2.2287 -2.3969 -0.2822 4.2699 -0.3263 4.3401 -2.7089 -3.1891 2.4523 -1.1977 0.1173 -4.0329 -4.515 -4.9392 -1.9538 1.9658 -2.0327 -0.7748 -2.1557 -2.7051 -0.4008 -1.6996 0.8091 -2.2437 -0.9757 -1.9091 2.0207 0.9896 -0.3866 -0.4124 3.3376 2.2157 3.3971 0.7885 0.7628 1.3633 -2.8472 -2.8538 -1.957 -0.1354 0.2041 -2.4006 -0.8251 -0.8707 4.2347 2.3568 4.3579 1.2566 1.2109 2.2788 1.7508 -0.6031 -0.5087 -0.4765 -0.4097 -0.077 -0.0909 0.14 0.0593 -0.3458 -0.2682 0.5504 -0.2333 0.491 0.9673 -1.4332 -0.0489 0.6292 0.355 1.0391 -1.3615 -0.1253 0.555 -1.1927 -1.4561 -0.6775 0.7605 0.3096 1.8809 -2.4011 -0.2504 0.9697 0.4895 2.0015 -2.2682 -0.0693 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051EA5800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.4268 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17907858405689146577 10764073 3 17696988697321703032 10906281 52 18337401504394429720 10967382 1 18411423903608726264 11370993 70 17979060906045996825 116883 192 18055923082682516438 12422481 6 18192966354045251688 12553582 1 18268154171165456562 12596599 1 17918001559527400111 12788726 201 17975417919581878130 13009979 54 17703794678376721195 13140716 1 18410009966120815474 13464514 151 18337113487739298574 14466204 15 18123742313062403320 14713325 29 16595093577360488436 15042514 8 17472981697434605946 15238133 3 17607509251088848299 18219364 16 18261109720805025785 21279426 13 18339371867960145292 21634736 98 18341056220282631612 22749437 52 18195797690532923425 23402539 116 18200025115147106262 23559900 14 18271529818657008224 238 59 17903311010454488925 25 1 18335702805414481152 350125 39 18265902547846506507 3524813 1 17969213461074721957 3797600 57 13406797709422804511 6287921 2 17826244166015830005 7226269 152 18260542282769334858 7832392 63 18341889697288709879 9981440 41 17763731487941736896 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 421.09 7.4 3.88 1.09 4.16 1.24 -0.06 0.89 1.8 -3.08 -0.22 0.91 -0.13 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 917.875 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 5 6 3 2 8 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 0.44 11 -0.14 12 0.63 13 0.54 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 25 0.37 26 0.4 27 0.15 28 0.36 29 0.15 3 -0.73 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.51 5 -0.3 6 -0.5 7 0.11 8 0.44 9 0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 6 acceptor 5 4 5 6 7 8 rings 6 11 15 16 20 21 22 rings 6 9 13 14 17 18 19 rings 22 0 0 0 1 1 0 0 1 18