9949799 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 16 8 8 8 7 7 7 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 1 1 2 3 3 4 5 5 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 16 18 18 18 19 19 19 21 22 22 22 23 23 23 20 21 15 17 43 17 15 20 37 7 20 21 9 10 11 15 12 24 25 13 26 27 14 28 29 13 30 31 32 33 16 17 34 18 35 36 19 38 39 40 41 42 22 23 44 45 46 47 48 1 1 2 1 1 2 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 14 11 16 17 34 1 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 3.3781 -0.0105 -3.5009 -4.5434 1.0293 2.7574 4.0533 -1.2058 -2.2814 -0.8168 -1.714 -2.0195 -1.6624 -2.1436 0.0032 -2.1478 -3.5286 -2.5598 -2.5793 2.2871 4.4968 5.838 6.8708 -2.2827 -3.285 -1.0019 0.2395 -0.9545 -2.5608 -1.176 -2.8895 -2.574 -1.1305 -1.4443 -2.8326 -1.1462 0.9076 -3.5574 -1.8618 -1.5907 -2.8704 -3.2948 -4.3893 6.1823 5.8051 6.9592 7.8532 6.5906 -0.4034 1.1466 -0.4927 -0.5593 0.5564 0.0725 -0.4124 1.3899 2.0095 2.4991 0.1308 3.5073 3.7165 -0.9652 1.021 -2.3428 -0.655 -3.4712 -4.8159 0.1276 -0.6987 -1.2324 -0.1285 1.6787 1.8502 2.2163 2.7849 -0.2717 0.3955 3.7836 4.0973 3.7324 4.6577 -1.032 -2.3277 -2.5555 0.5237 -3.2867 -3.5179 -5.0621 -5.6084 -4.8118 -0.2885 -1.8425 -1.9023 0.5343 -0.5692 0.4821 1.1794 -1.634 -1.7655 0.2566 0.398 -1.2609 -1.2923 0.4079 -0.4989 1.4057 1.1069 -0.4245 1.0358 0.1178 -0.4141 0.8033 -0.4189 -0.1475 0.5628 -0.0331 -0.0869 0.2232 0.4791 -1.5401 -0.0873 2.4481 1.3363 1.7879 1.7557 -1.0678 -0.7269 1.6454 1.2035 -0.7232 1.6611 1.1981 1.4061 -0.5604 -0.9914 0.9632 -0.1337 1.3913 -2.1276 -0.6207 1.0909 -0.3883 0.6756 1.3438 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0097D26700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.33 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.878 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18059845156643775378 11056379 131 18340499884926824022 11315181 36 18187646878193218252 11552529 35 18409727349035978418 12107183 9 17980789313378438963 12293681 25 17907548657206587663 12523318 42 18411127018690161234 12553582 1 18410852192001226979 12788726 201 18339912719700037099 12969540 37 17472981082705383535 12990986 174 18266178512058747874 13004483 165 18339083803701553939 13140716 1 18268434709797196291 13583140 156 17559661859829003404 13631057 29 18336826489725211434 14251757 5 18408884040175052491 14844126 61 18408045112771521954 14863182 85 16029023364669530111 15042514 8 18409737287305880515 15250474 111 18188763947785074666 15439362 3 17110152725338991077 16752209 62 18263070055305431481 17844677 252 18271529711445927400 200 152 17022619767538451670 20600515 1 17986696911448039577 20681677 274 18340486776639573200 20775530 9 17976547426649338855 22956985 138 17618779601829717018 23198884 109 12757151260088496054 23402539 116 18411416176904674965 23557571 272 18272650126210171216 23559900 14 18339069488808100408 23728640 28 18335992956372777699 238078 22 18265063598461321102 283562 15 18268708321295384425 3027735 51 18269271266748200999 4409770 3 18334288748184203719 463206 1 18117563048581412603 559249 180 18042401323138629018 5924683 9 18409729526420802024 59755656 520 18123753050021570600 81228 2 18200612318912561105 9709674 26 18271250417769433806 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 444.63 10.54 4.55 1.28 22.48 2.31 0.19 5.25 0.19 -7.63 -1.19 -0.1 -0.34 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 898.372 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 11 19 12 13 21 15 30 26 18 6 23 27 29 16 31 14 5 7 3 24 2 28 25 17 8 22 10 4 9 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.08 14 0.06 15 0.57 17 0.66 2 -0.57 20 0.44 21 0.2 22 0.18 3 -0.65 37 0.37 4 -0.57 43 0.5 5 -0.49 6 -0.34 7 -0.34 8 0.06 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 11 1 19 hydrophobe 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 3 3 4 17 anion 4 11 14 16 18 hydrophobe 5 1 6 7 20 21 rings 5 8 9 10 12 13 rings 23 1 1 0 0 0 0 0 1 3