REMARK Name = BDB011202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.826 -0.642 -0.240 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.756 0.201 -0.553 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.378 -0.559 -0.500 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.844 -0.341 -0.670 0.00 0.00 +0.160 C ATOM 5 N LIG 1 -2.313 -1.754 -0.449 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.253 -2.647 -0.156 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.273 -3.845 0.072 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.061 -1.849 -0.204 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.319 -1.930 -0.047 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.688 -2.134 -0.539 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.636 -1.357 -1.226 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.250 -0.270 -1.910 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.984 -1.726 -1.278 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.122 -0.753 -2.131 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.421 -2.888 -0.651 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.500 -3.684 0.022 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.150 -3.311 0.074 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.406 0.647 0.354 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.954 1.903 -0.006 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -3.098 2.385 -1.426 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.456 2.751 1.003 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.394 2.387 2.346 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.006 3.451 3.551 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.841 1.171 2.713 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.353 0.311 1.728 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 3.763 0.306 1.039 0.00 0.00 +0.129 A ATOM 27 C LIG 1 3.230 -0.244 -0.136 0.00 0.00 +0.040 A ATOM 28 C LIG 1 4.090 -0.486 -1.218 0.00 0.00 +0.019 A ATOM 29 C LIG 1 5.446 -0.129 -1.157 0.00 0.00 -0.021 A ATOM 30 C LIG 1 5.947 0.450 0.017 0.00 0.00 +0.009 A ATOM 31 C LIG 1 5.107 0.674 1.108 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 3.095 -0.491 3.088 0.00 0.00 +0.277 C ATOM 33 O LIG 1 2.958 0.552 2.123 0.00 0.00 -0.494 OA ENDBRANCH 26 33 BRANCH 29 34 ATOM 34 C LIG 1 6.363 -0.406 -2.317 0.00 0.00 +0.191 C BRANCH 34 35 ATOM 35 O LIG 1 7.068 -1.623 -2.117 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 6.639 -2.100 -1.385 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 0.780 1.622 -0.899 0.00 0.00 +0.081 C ATOM 38 C LIG 1 0.989 2.530 0.310 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.726 1.974 -2.047 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7