15051737 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 51 52 53 54 55 56 57 8 8 8 8 8 8 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 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 19 20 20 21 22 22 23 24 24 25 26 27 27 27 29 30 30 30 31 31 31 32 32 32 11 15 15 23 20 28 21 29 23 26 31 26 32 28 29 13 14 35 16 19 28 47 48 14 15 33 16 34 17 36 37 18 20 38 19 21 22 39 40 25 24 41 27 25 26 42 43 44 45 46 30 49 50 51 52 53 54 55 56 57 1 1 1 1 1 1 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 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 13 10 14 15 33 3 1 14 10 13 16 34 3 1 15 1 2 13 17 3 1 17 15 18 20 38 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 51 52 53 54 55 56 57 1.6612 3.5206 1.4798 -0.689 3.4911 -4.9406 -4.9948 2.3089 -0.7219 2.4552 0.3326 1.4769 1.9223 1.0067 2.115 0.3083 1.3315 -0.1656 -0.6198 1.766 -1.0945 -1.9972 4.0757 -2.9124 -2.4619 -4.376 5.5425 1.8002 -0.529 -0.0833 -6.1973 -4.8111 1.9236 0.447 2.7309 -0.713 0.8215 1.4984 2.8354 1.2202 -2.352 -3.1724 -4.5569 5.9842 5.6945 6.0312 1.648 1.0564 0.8751 0.0446 -0.8407 -6.5699 -6.0856 -6.9186 -3.7514 -5.2442 -5.3297 0.332 -0.2774 2.287 -0.0006 -1.712 -1.1625 1.2047 4.0302 -2.3401 -2.4961 -0.0531 4.3837 -1.9539 -2.3656 -0.4729 -1.2749 -0.0237 0.0071 0.0014 1.3835 0.0203 0.0102 -0.9625 0.0308 0.0348 0.0452 -0.6634 3.6039 -1.2912 -1.2072 -1.4989 2.3811 -2.6143 -3.2873 -3.4681 -1.5796 -1.0869 -0.7196 1.4089 1.6862 0.0087 0.0452 0.0458 -1.2123 0.406 -0.9838 5.3836 3.9836 -0.6852 -2.2169 -0.6889 -2.4009 -1.7052 -0.6911 2.6397 2.2539 3.2039 -1.8921 -0.5955 -0.0935 2.5651 1.2151 -0.067 -0.0261 1.161 2.493 -2.33 -2.1647 -0.9531 -1.0808 -2.2144 -0.7802 -2.9749 0.4949 0.2137 -1.1213 0.9516 1.2634 -1.3791 0.4445 -0.3262 0.9921 -0.613 0.5157 0.1296 3.0932 4.5228 -0.6402 -0.8036 -0.2247 -2.1432 -2.1946 -3.2296 -3.926 1.3194 1.1871 1.8531 -2.4074 1.8155 -1.6965 1.3524 0.6819 -0.4079 -0.9545 -1.7851 4.5794 4.9229 5.1157 -0.1478 -1.7088 -0.4853 -0.8819 -1.8004 -0.3041 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABD900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.0561 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.5 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18265353754084369208 1100329 8 15912745310836816834 11578080 2 17389700623048263608 11828532 37 18113625573853041789 12107698 1 18410849976062028061 12166972 35 17632297886607664532 12293681 4 18335709290979083425 12788726 201 17973177140558951924 13009979 54 16413815698987117574 13140716 1 16987420100496579038 133893 2 17628674995746884428 14863182 85 16558756723474459742 14955137 171 18202004352430986902 15849732 13 18131346432447866020 16945 1 17202461356681166022 17980427 23 17775012253883690368 17980427 26 17825356761025920864 20600515 1 17749969760138223884 20691752 17 17842585984185742502 21033650 10 17681298575798086236 229495 10 17764880477677126178 23419403 2 17972058069634097360 23559900 14 18131058313409825997 238 59 18198925753562993637 3493558 16 17344908512197690601 394222 165 17843973760558250948 4409770 3 15682000327800757670 57527452 28 17418373606115899086 6086070 43 17971443283952619397 81228 2 17761239634317414664 9981440 41 17761485198482116560 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 590.78 8.7 3.42 3.25 9.35 4.28 -3.95 -1.32 1.2 -2.51 1.77 -0.31 -1.68 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1265.976 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 17 38 46 15 10 51 20 28 29 1 48 47 26 42 13 12 45 50 32 16 8 39 33 25 40 35 14 3 34 36 18 5 31 24 41 43 19 11 37 49 23 30 7 9 22 44 27 4 21 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.26 10 -0.68 11 -0.49 12 -0.8 13 -0.04 14 -0.04 15 0.65 16 0.46 17 0.14 18 -0.14 19 0.1 2 -0.43 20 0.28 21 0.08 22 -0.15 23 0.66 24 -0.14 25 -0.15 26 0.7 27 0.06 28 0.78 29 0.66 3 -0.43 30 0.06 31 0.28 32 0.28 33 0.1 34 0.1 35 0.36 4 -0.23 41 0.15 42 0.15 47 0.37 48 0.37 5 -0.57 6 -0.56 7 -0.56 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 cation 1 10 donor 1 12 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 11 15 17 18 19 rings 6 18 19 21 22 24 25 rings 7 1 10 11 13 14 15 16 rings 32 4 0 4 0 0 0 0 1 2