REMARK Name = BDB054434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.208 -1.923 1.275 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.811 -0.704 0.730 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.523 -0.291 0.825 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.484 -1.092 1.457 0.00 0.00 -0.047 A ATOM 5 C LIG 1 1.076 -2.306 2.017 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.256 -2.718 1.917 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.469 -2.448 1.264 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.524 -1.693 0.663 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -4.114 -0.695 1.657 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -3.968 2.607 1.028 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -4.990 1.577 0.775 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -5.087 0.223 1.016 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -6.296 -0.240 0.549 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -6.887 0.830 0.050 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -6.138 1.975 0.151 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -8.197 0.951 -0.586 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -8.677 2.177 -1.073 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -9.934 2.262 -1.677 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -10.728 1.123 -1.802 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -10.266 -0.101 -1.323 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -9.009 -0.185 -0.719 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 2.912 -0.611 1.568 0.00 0.00 +0.041 C BRANCH 22 23 ATOM 23 C LIG 1 4.004 -1.598 1.093 0.00 0.00 +0.026 C ATOM 24 C LIG 1 4.123 -1.796 -0.428 0.00 0.00 +0.120 C ATOM 25 C LIG 1 4.846 -0.536 -0.910 0.00 0.00 +0.123 C ATOM 26 N LIG 1 5.652 -0.155 0.246 0.00 0.00 -0.299 N ATOM 27 C LIG 1 5.394 -1.004 1.399 0.00 0.00 +0.112 C BRANCH 26 28 ATOM 28 C LIG 1 6.870 0.447 0.089 0.00 0.00 +0.218 A ATOM 29 N LIG 1 7.162 1.010 -1.092 0.00 0.00 -0.210 NA ATOM 30 C LIG 1 8.366 1.622 -1.241 0.00 0.00 +0.149 A ATOM 31 C LIG 1 9.279 1.689 -0.208 0.00 0.00 +0.052 A ATOM 32 C LIG 1 8.899 1.089 0.964 0.00 0.00 +0.116 A ATOM 33 N LIG 1 7.716 0.472 1.129 0.00 0.00 -0.223 NA BRANCH 30 34 ATOM 34 C LIG 1 8.699 2.283 -2.566 0.00 0.00 +0.434 C ATOM 35 F LIG 1 7.957 1.838 -3.618 0.00 0.00 -0.164 F ATOM 36 F LIG 1 10.003 2.091 -2.931 0.00 0.00 -0.164 F ATOM 37 F LIG 1 8.531 3.637 -2.531 0.00 0.00 -0.164 F ENDBRANCH 30 34 ENDBRANCH 26 28 BRANCH 24 38 ATOM 38 C LIG 1 2.854 -2.144 -1.146 0.00 0.00 +0.310 C ATOM 39 O LIG 1 2.308 -3.236 -1.102 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 2.310 -1.149 -1.864 0.00 0.00 -0.480 OA ATOM 41 H LIG 1 1.470 -1.539 -2.190 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 24 38 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11