9485945 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 16 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 25 26 26 10 12 27 16 24 11 28 9 11 12 12 18 28 45 46 15 29 30 11 13 14 31 16 17 32 33 34 19 20 35 22 23 21 36 21 37 38 25 39 26 40 28 41 42 27 43 27 44 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 10 1 11 13 31 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 40 41 42 43 44 45 46 1.241 6.7497 -3.1879 -1.8942 -1.3523 0.415 2.7663 -2.4287 0.4194 -0.4443 -0.7612 1.5732 -1.3651 -2.8118 0.2346 -3.6547 -3.2975 3.7798 -5.0193 -4.662 -5.5229 4.1165 4.437 -3.3962 5.1215 5.4419 5.7842 -2.2819 -0.3932 1.3656 -1.0738 1.0395 -0.7131 0.234 -2.6378 -5.7042 -5.0544 -6.5857 3.6073 4.1788 -4.349 -3.4059 5.3885 5.9585 -1.7518 -3.2081 -0.7725 -0.708 0.7575 -0.3497 2.6937 0.0464 0.2356 4.1163 0.5979 -0.8835 -0.3741 -0.0853 -1.3597 -1.459 2.1013 -0.4009 -2.6318 -0.0048 -0.5181 -2.7491 -1.6922 0.9855 -1.2307 1.9549 0.7474 -1.4689 -0.4799 2.9317 0.1375 0.3476 -1.7203 2.5925 2.3772 2.4968 -3.4629 0.2928 -3.6633 -1.7843 1.9456 -2.0063 2.4043 1.7563 1.5175 -2.4241 4.8654 4.2864 -0.4252 -2.2093 -1.5169 1.7202 -1.8295 1.8727 1.5051 -0.3759 3.22 -0.1003 1.2586 1.1421 -0.9397 -0.6703 3.2048 -0.9694 -0.1136 0.5601 -0.7051 0.1506 -0.1452 -0.3566 0.5499 -0.7718 -1.2941 -0.3876 -1.3096 -1.064 3.7925 3.7116 -1.9244 2.648 2.7302 4.2251 0.1217 -0.9375 0.5863 0.0589 -0.3505 1.266 -1.0726 0.3073 -2.0117 -0.3995 -0.476 0.2518 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0090BE7900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.4103 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18127977404393331593 10670039 82 18260265222871064876 10906281 52 11819549256591034007 11049842 53 17830989378780738299 11578080 2 18053120431431815230 12166972 35 18201164338184510204 12236239 1 17022893554344900223 12760667 363 16845301531464306094 12788726 201 18186510004286121707 13673619 4 18200876287681817939 13782708 43 17845643884931499239 13994607 96 17313397681587440621 14114207 22 13397804735638519661 14251764 30 17987799738664318279 14713325 29 18410858716146025431 14787075 74 16950555619143072623 14910302 57 18200863067344829422 14955137 171 18191028005366265615 15183329 4 18335141973444666870 15324884 4 17910080802742500291 15484559 13 15403891028859831024 15575132 122 17531800230759995429 17844677 252 18334296483140891590 17909252 39 18337392759387801948 21033650 10 18334580105727980872 21304303 282 17055556552876440240 22182313 1 17702356577191417120 2297311 6 18335421300837652175 23175994 123 17489303126803453155 23536364 44 17845935121951492200 23559900 14 18120646101456714767 255183 451 17830172768903177783 3004659 81 18202568402023064862 3610482 184 17823435815754996540 4058900 60 17550388441401476761 46194498 28 18269268127164232144 5080951 261 15481264873887916034 621550 5 18200592630745247921 6287921 2 17622144090542260689 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 540.25 12.97 3.07 2.36 12.43 2.61 1.72 -6.98 -7.06 -4.19 -0.66 1.17 1.66 1.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1155.045 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 18 13 6 9 2 16 14 10 7 11 4 3 17 8 15 5 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.24 10 0.12 11 0.62 12 0.65 13 -0.18 14 0.03 16 0.08 17 -0.15 18 0.18 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.34 25 -0.15 26 -0.15 27 0.19 28 0.57 3 -0.36 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.37 46 0.37 5 -0.57 6 -0.42 7 -0.63 8 -0.8 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 10 11 12 rings 6 14 16 17 19 20 21 rings 6 18 22 23 25 26 27 rings 28 0 0 0 1 1 0 0 1 2