54600951 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 37 38 39 8 8 8 8 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 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 18 18 19 19 19 5 6 7 15 14 39 15 6 9 10 7 20 8 21 11 13 22 12 23 24 25 26 27 14 28 29 16 30 31 15 18 17 32 17 33 19 34 35 36 37 38 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 1 1 2 1 1 2 1 1 1 1 1 1 1 5 1 6 9 10 1 1 6 1 5 7 20 1 1 7 2 8 6 21 2 1 8 7 11 13 22 3 1 14 3 17 11 32 2 1 16 12 33 17 19 14 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 32 33 34 35 36 37 38 39 -0.5511 1.953 -0.7491 4.2372 -1.5364 -0.3098 0.823 1.2996 -2.8581 -1.5987 0.6446 -3.5736 2.7704 -0.7696 3.121 -2.6515 -1.8981 3.7144 -2.0671 -0.3755 0.6065 1.1813 -3.4977 -2.7178 -0.6298 -2.0325 -2.2519 1.2855 0.6654 -3.9486 -4.46 -0.984 -2.4812 3.4884 4.7476 -1.2347 -3.0088 -2.0825 -0.0511 2.5837 1.508 -2.7608 1.3015 1.7396 1.1654 0.6287 -0.7668 1.6353 1.9658 -1.9702 0.3201 -0.6174 -2.4241 0.815 -0.8481 -1.4733 -1.5389 -1.2636 0.7464 0.6125 -0.8902 2.484 1.6869 1.9836 2.9589 1.2709 -2.8454 -1.8001 0.3622 0.2038 -3.3684 -1.0676 -2.5987 -1.2653 -0.6963 -0.7862 -2.2387 -3.4245 0.5767 0.0265 1.3859 -0.015 -0.0134 0.6666 -0.1544 0.2844 0.6869 -1.4873 -0.4406 0.3279 0.0174 -0.0015 -0.0017 0.5613 -0.3683 -0.1977 -1.8538 1.6615 -1.225 1.3689 0.417 1.7746 -1.9901 -1.6642 -2.0086 -0.2709 -1.5244 -0.6972 0.9628 -0.5199 1.6135 -0.1837 -0.386 -2.276 -2.1285 -2.3557 1.5192 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034124F700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.9648 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18269563895227153318 10493431 412 18342468036389567017 10759866 29 18114754758945382198 10948715 1 18268996384472254753 10967382 1 18411984663028430920 11132069 177 18342452647152012352 11578080 2 16916210230023822362 12035759 4 18055887967288081671 12403814 3 18113617884943794461 13027679 85 18051695743856818565 13132413 78 18269280242712923965 13140716 1 18339073770842638584 14081887 123 18058997493282091352 14178342 30 17764021368401703648 14251711 518 18196078946482223743 14251745 187 18270954760351431594 14614273 12 18334288739082826165 14817 1 8812090032119521461 15196674 1 18412266120967658243 15309172 13 18268441130905198753 15442244 35 18339078186396325994 15775835 57 18342744004927585745 16945 1 17981604080550802650 17357779 13 18124577924434320239 19591789 44 18339366257915386539 20510252 161 18342742900978852056 21160774 45 18336822078271338205 21501502 16 18413668015657655542 2334 1 18411132541622457936 23402539 116 18269829981610842927 23419403 2 16758522666066912521 23559900 14 18201436927469925794 238 59 17397230886466645429 2748010 2 18411417280726879796 335352 9 18196095430244484972 353137 74 18334284401065519762 6438718 38 17917996126256932287 69090 78 18412262796431024985 81228 2 18265324182748791552 8272917 22 17479178557779923681 8809292 202 18409455764920713338 90525 40 18268710502473885557 9709674 26 18341899619048168654 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 367.53 5.73 2.98 1.1 4 0.46 0.35 -0.99 -0.06 -0.64 -0.17 -0.78 0.2 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 772.357 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.4 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.3 10 0.09 12 0.14 13 -0.12 14 0.42 15 0.71 16 -0.29 17 -0.28 18 -0.3 19 0.14 2 -0.43 20 0.1 3 -0.68 33 0.15 34 0.15 35 0.15 39 0.4 4 -0.57 5 -0.04 6 -0.05 7 0.38 8 0.14 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 5 2 7 8 13 15 rings 19 5 4 1 1 1 0 0 1 1