REMARK Name = BDB030179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.240 -0.198 0.144 0.00 0.00 -0.228 N ATOM 2 H LIG 1 -1.011 0.644 -0.392 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 -2.546 -0.639 0.244 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -2.900 -1.411 1.134 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.527 -0.143 -0.757 0.00 0.00 +0.075 A ATOM 6 C LIG 1 -3.180 0.741 -1.778 0.00 0.00 +0.154 A ATOM 7 F LIG 1 -1.918 1.189 -1.887 0.00 0.00 -0.203 F ATOM 8 C LIG 1 -4.139 1.169 -2.694 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 -3.710 2.258 -3.958 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -5.456 0.720 -2.596 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -5.831 -0.167 -1.576 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -4.856 -0.593 -0.662 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 -7.212 -0.618 -1.500 0.00 0.00 +0.089 A ATOM 14 N LIG 1 -8.165 -0.261 -2.429 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 -9.277 -0.844 -2.040 0.00 0.00 +0.199 A ATOM 16 N LIG 1 -9.084 -1.562 -0.898 0.00 0.00 -0.339 N ATOM 17 C LIG 1 -10.084 -2.322 -0.194 0.00 0.00 +0.150 C ATOM 18 C LIG 1 -7.771 -1.431 -0.537 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 -0.360 -0.434 1.377 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -0.854 -1.045 2.049 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 0.098 1.009 2.171 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.144 2.049 1.165 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.772 1.119 3.322 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 1.742 0.591 2.744 0.00 0.00 +0.190 C BRANCH 24 28 ATOM 25 C LIG 1 4.775 1.160 -0.366 0.00 0.00 +0.118 C ATOM 26 C LIG 1 3.942 2.360 0.083 0.00 0.00 +0.032 C ATOM 27 C LIG 1 3.309 2.153 1.463 0.00 0.00 +0.008 C ATOM 28 C LIG 1 2.888 0.695 1.732 0.00 0.00 +0.012 C ATOM 29 C LIG 1 2.664 -0.079 0.431 0.00 0.00 +0.008 C ATOM 30 C LIG 1 3.928 -0.119 -0.439 0.00 0.00 +0.032 C BRANCH 25 31 ATOM 31 O LIG 1 5.820 0.972 0.598 0.00 0.00 -0.374 OA BRANCH 31 32 ATOM 32 C LIG 1 7.137 0.949 0.044 0.00 0.00 +0.188 C BRANCH 32 33 ATOM 33 C LIG 1 7.442 -0.314 -0.773 0.00 0.00 +0.187 C BRANCH 33 35 ATOM 34 C LIG 1 8.120 -1.724 1.029 0.00 0.00 +0.194 C ATOM 35 O LIG 1 7.236 -1.538 -0.065 0.00 0.00 -0.381 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 24 28 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 10