1530262 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 8 8 8 8 7 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 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 13 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 9 19 10 20 11 21 14 7 8 14 12 13 15 17 24 25 18 26 27 10 11 12 13 28 29 16 16 30 31 22 32 23 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 6 30 16 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 -5.0497 -4.554 -2.928 2.767 3.7378 -1.1437 5.0925 3.6341 -3.7674 -3.5217 -2.7015 -2.2098 -1.3895 2.6569 0.2421 1.3045 5.4652 3.7053 -5.6787 -5.0249 -1.7832 6.5161 4.6306 5.1301 5.7829 2.6929 4.4345 -2.0293 -0.5444 0.3711 1.2145 4.8543 2.953 -5.1323 -5.7432 -6.6919 -4.2302 -5.3919 -5.8515 -1.178 -1.1972 -2.1504 6.7411 7.1646 4.626 5.4039 -0.6886 1.9602 -2.4278 2.0971 0.1917 0.6688 0.7084 -1.1558 -0.2431 1.0917 -1.1219 1.5476 -0.666 0.9739 1.1505 0.361 1.4546 -2.1496 -1.1947 2.6675 -3.2593 1.1464 -3.1125 1.4005 -0.1128 -1.2767 -1.3014 2.5901 -1.3195 2.227 -0.7078 2.3094 -2.0982 -2.0605 -0.4173 -1.5105 3.2942 1.9704 3.3119 -2.9359 -3.3472 -4.2636 1.733 0.3099 -3.8106 -3.2207 -0.2888 0.3505 -0.6683 1.1003 0.1902 0.0982 0.3355 -0.3667 -0.1613 0.1606 -0.3532 0.2903 -0.2234 0.6067 0.2353 0.4529 -0.9021 0.7445 0.8863 -0.7948 -0.8476 -1.6706 0.8255 1.1843 0.5579 -0.9109 -1.1018 0.5434 -0.3968 0.1492 0.5866 -1.1818 1.5273 1.2737 1.6541 0.6233 -1.2118 -1.5547 -0.4835 -1.7015 0.0738 -1.0843 -2.5545 -1.4352 1.6555 0.073 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0017599600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.4322 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.532 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18334860506794159348 10616163 171 18270678796008139814 12107183 9 17979355257281504784 12236239 1 17967532380525816516 12788726 201 17703233905971524624 13073987 5 18409448068180875145 13167823 11 18336261258542580978 13533116 47 18410851062171802507 13551218 46 18412543202473023635 13760787 19 18411140238551979604 14617045 38 18340775930601122882 15042514 8 18124033692502697527 15196674 1 18410571747547550979 15250474 111 18339910602376748566 15537594 2 18341054111522670254 17844677 252 18341617056896567304 1813 80 17385443211009136276 18335252 98 18041008379250323091 18608769 82 18190187973423261219 20645477 70 18339644447827502722 21267235 1 18341057423079209361 21315759 148 17313965051098912601 220451 1 18413113839937603617 22393880 68 18272372018629926948 2297311 6 18202010957568967913 23559900 14 18060131081075197480 239999 70 17917997222249110916 3004659 81 18337671902624305010 34797466 226 17916879040061194676 350125 39 18413109459851475425 4073 2 17967541176613259330 4214541 1 18342173375609932769 5104073 3 18341892952794312649 559249 180 18265606602681961651 633830 44 17458344109206977104 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 444.87 15.09 3.25 1.04 6.49 2.04 0.15 -2.64 2.2 -0.18 0.23 0.88 -0.04 -1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 902.689 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 3 12 13 9 14 7 10 8 4 2 11 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 0.08 11 0.08 12 -0.15 13 -0.15 14 0.62 15 -0.18 16 -0.14 17 -0.29 18 -0.29 19 0.28 2 -0.36 20 0.28 21 0.28 22 -0.3 23 -0.3 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.66 6 0.03 7 0.44 8 0.44 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 6 6 9 10 11 12 13 rings 23 0 0 0 1 1 0 0 1 1