REMARK Name = BDB030007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.048 -0.027 1.061 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.357 0.800 1.603 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.186 -0.478 0.131 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.136 -1.459 -0.159 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.411 0.123 0.362 0.00 0.00 +0.262 C ATOM 6 O LIG 1 2.503 1.148 1.036 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 3.622 -0.524 -0.207 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.583 -1.771 -0.831 0.00 0.00 +0.154 A ATOM 9 F LIG 1 2.420 -2.431 -0.957 0.00 0.00 -0.203 F ATOM 10 C LIG 1 4.754 -2.353 -1.319 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 4.706 -3.895 -2.087 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 5.979 -1.698 -1.187 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.039 -0.445 -0.565 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.854 0.137 -0.084 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 7.294 0.264 -0.406 0.00 0.00 +0.089 A ATOM 16 N LIG 1 7.372 1.633 -0.315 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 8.648 1.903 -0.152 0.00 0.00 +0.199 A ATOM 18 N LIG 1 9.394 0.760 -0.116 0.00 0.00 -0.339 N ATOM 19 C LIG 1 10.818 0.700 0.084 0.00 0.00 +0.150 C ATOM 20 C LIG 1 8.547 -0.298 -0.291 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.467 -1.246 2.133 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.344 -2.509 1.434 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.221 -1.014 3.384 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.201 -0.847 2.356 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -3.915 -0.113 -1.077 0.00 0.00 +0.075 C ATOM 26 C LIG 1 -3.172 0.175 0.234 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -3.071 -1.077 1.109 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -4.489 -1.482 1.537 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.500 -1.561 0.393 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -4.962 -1.233 -0.997 0.00 0.00 +0.022 C BRANCH 25 34 ATOM 31 N LIG 1 -6.034 1.736 -0.277 0.00 0.00 -0.300 N ATOM 32 H LIG 1 -6.457 0.844 -0.466 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -5.176 2.096 -1.268 0.00 0.00 +0.300 C ATOM 34 N LIG 1 -4.370 1.109 -1.741 0.00 0.00 -0.297 N ATOM 35 H LIG 1 -3.743 1.486 -2.444 0.00 0.00 +0.151 HD ATOM 36 O LIG 1 -5.085 3.233 -1.718 0.00 0.00 -0.253 OA BRANCH 31 38 ATOM 37 C LIG 1 -7.606 2.212 1.531 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -6.919 2.736 0.288 0.00 0.00 +0.102 C ENDBRANCH 31 38 ENDBRANCH 25 34 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8