REMARK Name = BDB040117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.098 -1.490 0.376 0.00 0.00 -0.029 A ATOM 2 C LIG 1 3.498 -1.185 1.625 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.116 -0.937 1.750 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.350 -0.996 0.590 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.116 -0.777 0.399 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.306 -0.948 -1.034 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.901 -1.257 -1.672 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.164 -1.472 -2.841 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.938 -1.286 -0.633 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.291 -1.536 -0.772 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.577 -0.801 -1.656 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.721 -0.485 -0.894 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.011 -0.322 -1.455 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -4.103 -0.474 -2.850 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -2.992 -0.790 -3.628 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.742 -0.953 -3.033 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.319 0.072 -0.551 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.427 -0.634 0.853 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -6.270 -1.740 0.182 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -5.569 -2.818 -0.239 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -7.297 -2.214 0.923 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -6.640 -0.715 -0.907 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -5.403 1.615 -0.549 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -6.501 2.212 0.261 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -6.353 2.834 1.475 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -5.141 3.031 2.223 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -7.596 3.237 1.851 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -8.463 2.896 0.929 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -7.774 2.264 -0.077 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 1.484 -0.614 3.076 0.00 0.00 +0.418 C ATOM 31 F LIG 1 2.366 -0.555 4.109 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.841 0.588 3.058 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.540 -1.529 3.433 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 35 ATOM 34 C LIG 1 6.068 -2.823 1.226 0.00 0.00 +0.029 C ATOM 35 C LIG 1 5.593 -1.740 0.244 0.00 0.00 +0.081 C BRANCH 35 36 ATOM 36 N LIG 1 6.401 -0.537 0.478 0.00 0.00 -0.304 NA ATOM 37 H LIG 1 6.167 -0.134 1.383 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 6.472 0.422 -0.644 0.00 0.00 +0.017 C ATOM 39 C LIG 1 7.479 1.532 -0.202 0.00 0.00 +0.022 C ATOM 40 C LIG 1 6.297 2.354 0.341 0.00 0.00 +0.004 C ATOM 41 C LIG 1 5.357 1.498 -0.529 0.00 0.00 +0.022 C ATOM 42 C LIG 1 6.783 -0.161 -2.008 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 8