44143697 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 40 41 42 43 44 45 46 47 48 49 50 35 16 8 8 8 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 2 2 2 2 3 3 6 6 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 27 27 28 28 30 30 30 29 4 5 8 23 26 30 7 9 13 11 46 47 10 12 31 11 32 33 14 15 16 17 18 21 22 19 34 20 35 24 36 25 37 26 38 26 39 27 40 28 41 24 25 42 43 29 44 29 45 48 49 50 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 9 6 10 12 31 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 -7.8729 5.4908 1.1185 5.4391 6.2233 -0.0407 -1.1072 6.0669 -0.4131 -1.9377 -2.1768 -0.0058 1.2421 -3.5273 0.8268 -0.4599 2.2709 1.52 1.205 -0.0818 -4.6195 -3.7304 3.8553 3.5774 2.8266 0.7507 -5.9148 -5.0256 -6.1178 0.6179 -0.0055 -2.2449 -2.4685 1.1883 -1.1076 2.0899 0.7427 1.8535 -0.4704 -4.5082 -2.8972 4.3636 3.0219 -6.7555 -5.1669 6.2224 6.7569 1.01 0.9847 -0.4745 2.0603 2.2751 -5.3323 3.3827 2.4239 0.632 1.2133 0.886 -0.5247 -0.4061 0.6419 -1.7963 1.0145 0.9778 -2.6987 -2.0819 0.7492 1.6673 -3.8867 -3.2699 0.3252 1.9528 1.7899 1.137 2.055 -4.1723 0.6476 2.2752 1.6227 -5.5606 -0.4555 0.0019 -1.3424 -2.4901 -1.402 0.2546 1.8788 -4.586 -3.4288 -0.4333 2.4757 0.9173 2.5545 0.1315 3.0373 0.9556 0.3012 -6.5276 -4.8079 -5.6393 -1.1542 -0.4678 -0.9277 -1.4118 0.7819 0.7879 0.1695 -1.279 1.6035 1.6782 0.6261 0.9328 0.4969 0.2036 1.5949 -0.3547 1.4009 -0.704 0.9695 -0.9802 0.7755 -0.7729 -0.0969 1.104 -1.0009 -0.3181 0.3708 -1.1776 -0.6059 -2.2443 2.619 2.648 1.4872 2.5983 -0.8995 2.3505 -1.4337 1.4902 -1.9803 1.5438 -1.2347 1.8208 -1.9457 0.8273 -1.9398 -2.2921 -0.7918 -2.5758 -2.9504 -2.2514 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A1945100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.6975 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.765 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18193826270595255575 10369192 42 18187086182728733125 10721379 63 18054800485394085761 11135926 11 18341899563419263945 11477941 20 17046569080702460902 11488393 25 18266468598455242043 11513181 2 18192419780786377317 11524674 6 18410293644526330092 11621639 307 16809840280061757676 11991303 11 18268156537940253342 12539765 74 18411147934785936237 12788726 201 17904474461086670762 12977781 61 17459490904224921203 13257819 101 17241031159563521213 133893 2 18124052138674499931 13540713 4 17969520234052488419 13673619 4 12247678288500002809 13911987 19 18412268367394628329 13968360 50 18411413995224558919 14117953 113 18339084775424914558 15131766 46 14275159167386072476 15439362 3 18262514788932438721 15475509 84 8790607057046377287 15664445 248 17832140520410891139 15815584 197 17458924642619644345 15878777 1 11946114172749081451 15961568 22 17603865573019463733 167882 2 18336828580672586754 17539 30 17765150961943516426 17980427 23 17241047712351707709 17980427 26 17411387227164207227 1813 80 17694778524389552443 18681886 176 18261953071450937496 20197701 30 18409169934730827682 20505436 4 17968653934616735824 20554085 129 18270382967029284520 21033648 29 18266168603506282800 21344244 181 18201173104313085838 21344244 246 18198064681662136054 23559900 14 18046901577307995483 25019877 29 18337679718958259021 3057174 1 18413390934116348238 3103668 31 17979627163805108439 3298306 158 18335426767760826824 3411729 13 18187077309336472073 3633792 109 18342460296985171536 376196 1 18114175359077703521 38695281 34 18409729568816548026 4017518 198 18341337743248100006 44249763 50 18122625226571324716 44802255 64 18191606339623282404 45266715 3 18201451242247777622 46194498 28 18119521047604993613 504843 32 18263363753675157731 5219985 13 18261671566525064852 5265222 85 18118415161555374836 54076057 127 18338245856616248489 59755656 215 18187644640119748081 60123966 16 17900802874535171517 6669772 16 18343589533838802350 6898599 12 18048044261657679828 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 594.63 14.3 6.21 1.66 15.86 11.88 -0.12 -20.98 -5.27 -7.56 -3.84 -0.46 1 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1275.974 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 17 18 14 9 19 10 7 3 4 8 11 16 15 12 2 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.11 10 0.06 11 0.3 12 -0.14 13 0.1 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.11 3 -0.36 30 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.42 47 0.42 5 -0.65 6 -0.43 7 -0.49 8 -0.98 9 0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 6 7 9 10 11 rings 6 12 15 16 19 20 26 rings 6 13 17 18 23 24 25 rings 6 14 21 22 27 28 29 rings 30 1 0 1 0 0 0 0 1 1