REMARK Name = BDB030350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.068 1.046 -1.387 0.00 0.00 +0.061 A ATOM 2 C LIG 1 3.434 0.359 -0.203 0.00 0.00 +0.082 A ATOM 3 C LIG 1 2.452 0.245 0.794 0.00 0.00 +0.180 A ATOM 4 F LIG 1 2.700 -0.431 1.926 0.00 0.00 -0.200 F ATOM 5 C LIG 1 1.173 0.777 0.625 0.00 0.00 +0.164 A ATOM 6 F LIG 1 0.271 0.632 1.608 0.00 0.00 -0.202 F ATOM 7 C LIG 1 0.810 1.442 -0.546 0.00 0.00 -0.004 A ATOM 8 C LIG 1 1.770 1.569 -1.557 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 3.983 2.329 -3.252 0.00 0.00 -0.325 N ATOM 10 H LIG 1 3.516 3.163 -2.922 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 4.745 2.464 -3.906 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 4.051 1.192 -2.496 0.00 0.00 +0.243 C ATOM 13 O LIG 1 4.905 0.341 -2.709 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 4.753 -0.122 -0.045 0.00 0.00 -0.309 N ATOM 15 H LIG 1 5.210 -0.351 -0.939 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 5.593 -0.327 1.064 0.00 0.00 +0.067 A ATOM 17 C LIG 1 6.685 -1.203 0.937 0.00 0.00 +0.145 A ATOM 18 F LIG 1 6.916 -1.796 -0.245 0.00 0.00 -0.204 F ATOM 19 C LIG 1 7.546 -1.479 1.996 0.00 0.00 +0.054 A ATOM 20 C LIG 1 7.320 -0.872 3.225 0.00 0.00 +0.016 A ATOM 21 I LIG 1 8.586 -1.265 4.823 0.00 0.00 -0.044 I ATOM 22 C LIG 1 6.246 0.003 3.388 0.00 0.00 +0.016 A ATOM 23 C LIG 1 5.389 0.270 2.311 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 -0.589 1.978 -0.723 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 -1.620 0.911 -0.984 0.00 0.00 -0.003 A ATOM 26 C LIG 1 -2.610 0.632 -0.043 0.00 0.00 +0.168 A ATOM 27 F LIG 1 -2.660 1.308 1.114 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -3.542 -0.365 -0.313 0.00 0.00 +0.175 A ATOM 29 N LIG 1 -3.559 -1.088 -1.448 0.00 0.00 -0.236 NA ATOM 30 C LIG 1 -2.598 -0.806 -2.353 0.00 0.00 +0.113 A ATOM 31 C LIG 1 -1.623 0.169 -2.172 0.00 0.00 +0.026 A BRANCH 28 32 ATOM 32 N LIG 1 -4.617 -0.640 0.576 0.00 0.00 -0.187 N ATOM 33 H LIG 1 -4.327 -0.475 1.539 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 -5.925 0.370 0.309 0.00 0.00 +0.111 S ATOM 35 O LIG 1 -6.329 0.389 -1.073 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 -5.707 1.583 1.059 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 -7.089 -0.495 1.161 0.00 0.00 -0.175 NA ATOM 38 H LIG 1 -7.883 0.130 1.314 0.00 0.00 +0.149 HD BRANCH 37 39 ATOM 39 C LIG 1 -7.505 -1.778 0.536 0.00 0.00 +0.140 C BRANCH 39 40 ATOM 40 C LIG 1 -8.247 -2.636 1.550 0.00 0.00 +0.230 C ATOM 41 F LIG 1 -8.689 -3.768 0.940 0.00 0.00 -0.248 F ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 10