26175 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 8 8 8 7 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 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 13 13 13 14 14 15 15 15 9 14 11 14 12 15 6 26 27 6 7 16 17 13 18 8 10 9 19 11 12 20 12 21 22 23 24 25 28 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 6 4 5 13 18 3 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 2.0066 3.0453 1.5777 -4.745 -2.448 -3.3338 -0.9851 -0.2302 1.1184 -0.3789 1.7116 0.9889 -3.1768 3.2255 1.6238 -2.7484 -2.638 -3.0629 -0.6828 -0.9735 -3.8908 -3.3509 -2.1795 3.9563 3.6219 -4.867 -5.0238 2.1228 2.1944 0.611 2.2704 0.1041 -2.2786 0.5088 0.5 0.3154 0.358 1.4807 1.2997 -0.906 0.0627 -1.0617 -1.0724 1.5057 -3.0868 -0.2154 1.4902 1.0651 2.4624 -1.774 -1.2135 -1.8673 -1.2087 1.9175 1.6074 1.4227 -0.1757 -4.027 -2.584 -3.3083 -0.3696 -0.1813 0.5325 -0.0954 0.8128 -0.4417 0.5552 0.2074 -0.0216 0.6649 0.0859 0.428 -1.0633 -0.4685 -0.6453 1.5914 1.2504 -1.1948 0.1162 0.9414 -1.8834 -0.3295 -1.4927 0.237 -1.4853 0.3393 0.607 -0.3957 -1.4324 -0.9965 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000663F00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.1085 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18335984250468780636 10980938 120 18410009923023189257 10989021 7 18193839236763970066 11031198 65 18261117387121267037 11471102 20 18335420162227992329 116883 192 17907291053352354317 12553582 1 17832997039752735123 13380535 76 18334013929816172714 14181834 199 18187362099832847150 14251717 144 18410291397831094766 14415576 193 18260268568308066957 14576447 43 18199737185187607543 14911166 2 18335994129120655252 15279307 12 18273495693448603623 15442244 35 18051978017734675073 15775835 57 18410574024254744869 16945 1 18337121098178858064 18186145 218 18336261344420983789 193761 8 17976263430885125312 20645476 183 17243032403996504020 20645477 70 18337105675452516327 20671657 53 18048878498455613955 21499 59 18263646323651997532 21501502 16 18192997015104731081 21524375 3 18116709810498805144 21639500 275 18335128830301311509 22713019 99 18341906186152988438 23114952 82 18042125371020161623 2334 1 18049170165537066952 23402539 116 18270959158836117220 23402655 69 18410290307431972525 23419403 2 14640152844925170682 23559900 14 18053406550492883332 23598291 2 17984995795108398035 25 1 18261109707545720361 257057 1 17686330971952277778 2748010 2 18047771556781946104 3060560 45 18409166644907347956 3071541 37 18261117369904370628 4072396 5 18188472623978232104 528886 8 18336545022747468360 6992083 37 17336481743518000273 7364860 26 18341612573176848842 81228 2 17256523024568481714 81539 233 18259987088983264566 8272917 22 18339647741935225287 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 286.1 5.98 2.52 0.87 5.77 1.71 -0.02 -1.23 -1.41 -2.39 -0.41 0.28 0.15 -0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 604.503 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 162.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 13 10 19 5 2 18 16 8 6 11 14 7 9 1 17 12 15 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 18 1 -0.36 10 -0.15 11 0.08 12 0.08 14 0.56 15 0.28 19 0.15 2 -0.36 20 0.15 26 0.36 27 0.36 3 -0.36 4 -0.99 5 0.14 6 0.27 7 -0.14 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 5 1 2 9 11 14 rings 6 7 8 9 10 11 12 rings 15 1 0 1 0 0 0 0 1 1