REMARK Name = BDB030034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.675 0.617 0.605 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.944 1.526 1.021 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.925 -0.250 0.411 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.846 -0.966 -0.316 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 3.133 0.377 0.662 0.00 0.00 +0.262 C ATOM 6 O LIG 1 3.183 1.452 1.256 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 4.373 -0.287 0.180 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.355 -1.473 -0.552 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.188 -2.066 -0.855 0.00 0.00 -0.203 F ATOM 10 C LIG 1 5.548 -2.054 -0.980 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 5.525 -3.523 -1.882 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.775 -1.457 -0.685 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.820 -0.265 0.046 0.00 0.00 +0.004 A ATOM 14 C LIG 1 5.610 0.310 0.475 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 8.076 0.390 0.378 0.00 0.00 +0.089 A ATOM 16 N LIG 1 8.152 1.474 1.222 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 9.425 1.794 1.279 0.00 0.00 +0.199 A ATOM 18 N LIG 1 10.177 0.961 0.507 0.00 0.00 -0.339 N ATOM 19 C LIG 1 11.606 1.032 0.341 0.00 0.00 +0.150 C ATOM 20 C LIG 1 9.335 0.056 -0.079 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.197 0.889 -0.834 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.136 2.227 -1.271 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.022 -0.256 -1.694 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.887 0.893 -0.239 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -4.830 -0.653 0.400 0.00 0.00 +0.078 C ATOM 26 C LIG 1 -3.674 -0.104 1.252 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -2.296 -0.338 0.588 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -2.279 -1.633 -0.249 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -3.259 -2.674 0.280 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -4.704 -2.177 0.214 0.00 0.00 +0.022 C BRANCH 25 34 ATOM 31 N LIG 1 -7.018 0.083 -1.220 0.00 0.00 -0.300 N ATOM 32 H LIG 1 -6.561 -0.777 -1.481 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -7.205 0.206 0.136 0.00 0.00 +0.302 C ATOM 34 N LIG 1 -6.168 -0.294 0.915 0.00 0.00 -0.286 N ATOM 35 C LIG 1 -6.388 -0.344 2.355 0.00 0.00 +0.134 C ATOM 36 O LIG 1 -8.212 0.722 0.612 0.00 0.00 -0.253 OA BRANCH 31 38 ATOM 37 C LIG 1 -8.004 2.059 -2.314 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -8.030 0.549 -2.147 0.00 0.00 +0.102 C ENDBRANCH 31 38 ENDBRANCH 25 34 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8