REMARK Name = BDB019940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.486 -0.625 -1.713 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -1.442 -1.287 -0.476 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -0.234 -1.487 0.211 0.00 0.00 -0.015 A ATOM 4 C LIG 1 0.950 -1.000 -0.363 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.925 -0.329 -1.593 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -0.290 -0.154 -2.268 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.230 -2.156 1.520 0.00 0.00 +0.003 A ATOM 8 C LIG 1 0.355 -3.415 1.749 0.00 0.00 +0.049 A ATOM 9 C LIG 1 1.011 -4.197 0.645 0.00 0.00 +0.066 C ATOM 10 N LIG 1 0.364 -4.017 2.968 0.00 0.00 -0.224 NA ATOM 11 C LIG 1 -0.239 -3.373 3.986 0.00 0.00 +0.213 A ATOM 12 F LIG 1 -0.234 -3.969 5.186 0.00 0.00 -0.184 F ATOM 13 C LIG 1 -0.857 -2.146 3.863 0.00 0.00 +0.060 A ATOM 14 C LIG 1 -0.852 -1.533 2.614 0.00 0.00 +0.014 A ENDBRANCH 3 7 BRANCH 5 15 ATOM 15 C LIG 1 2.163 0.205 -2.226 0.00 0.00 +0.244 C ATOM 16 N LIG 1 3.192 0.541 -1.374 0.00 0.00 -0.307 N ATOM 17 H LIG 1 2.990 0.661 -0.391 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 2.219 0.357 -3.441 0.00 0.00 -0.270 OA BRANCH 16 19 ATOM 19 C LIG 1 4.376 1.185 -1.893 0.00 0.00 +0.140 C BRANCH 19 20 ATOM 20 C LIG 1 5.451 1.245 -0.841 0.00 0.00 -0.029 A ATOM 21 C LIG 1 6.226 0.108 -0.559 0.00 0.00 +0.026 A ATOM 22 C LIG 1 7.212 0.144 0.433 0.00 0.00 +0.060 A ATOM 23 CL LIG 1 8.122 -1.297 0.714 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 7.428 1.321 1.157 0.00 0.00 +0.059 A ATOM 25 CL LIG 1 8.625 1.442 2.397 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 6.654 2.453 0.888 0.00 0.00 +0.022 A ATOM 27 C LIG 1 5.669 2.415 -0.103 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 5 15 BRANCH 1 28 ATOM 28 C LIG 1 -2.812 -0.372 -2.397 0.00 0.00 +0.159 C BRANCH 28 31 ATOM 29 N LIG 1 -4.459 0.083 -0.036 0.00 0.00 -0.147 NA ATOM 30 C LIG 1 -4.102 1.075 -0.781 0.00 0.00 +0.203 A ATOM 31 N LIG 1 -3.375 0.899 -1.981 0.00 0.00 -0.314 N ATOM 32 C LIG 1 -3.103 2.126 -2.566 0.00 0.00 +0.107 A ATOM 33 C LIG 1 -3.647 3.080 -1.803 0.00 0.00 +0.106 A ATOM 34 N LIG 1 -4.279 2.479 -0.719 0.00 0.00 -0.322 N ATOM 35 C LIG 1 -4.808 3.230 0.397 0.00 0.00 +0.151 C BRANCH 29 37 ATOM 36 C LIG 1 -6.581 -0.107 1.075 0.00 0.00 +0.111 C ATOM 37 C LIG 1 -5.141 0.329 1.117 0.00 0.00 +0.236 C ATOM 38 O LIG 1 -4.636 0.794 2.134 0.00 0.00 -0.274 OA ENDBRANCH 29 37 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 7