REMARK Name = BDB035636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.180 -2.132 -0.468 0.00 0.00 -0.035 A ATOM 2 C LIG 1 -1.818 -1.783 -0.374 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.807 -2.536 -0.992 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -1.191 -3.674 -1.715 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -2.534 -4.049 -1.811 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -3.518 -3.286 -1.191 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.564 -2.168 -0.898 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.091 -1.084 -0.185 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.546 -0.231 0.492 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.547 -1.112 -0.378 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.502 -0.246 0.120 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.844 -0.475 -0.221 0.00 0.00 -0.032 A ATOM 13 C LIG 1 5.173 -1.572 -1.053 0.00 0.00 +0.017 A ATOM 14 C LIG 1 4.187 -2.447 -1.550 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.867 -2.193 -1.190 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.619 -2.928 -1.556 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 4.537 -3.615 -2.436 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.216 -4.807 -1.864 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.868 -3.583 -3.621 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.857 -3.689 -2.751 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.924 0.451 0.299 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 5.718 1.809 -0.205 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.601 1.769 -1.217 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 6.759 2.746 0.249 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.071 2.519 -0.552 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.108 4.042 -0.804 0.00 0.00 +0.004 C ATOM 27 C LIG 1 6.582 4.058 -0.575 0.00 0.00 +0.022 C ATOM 28 C LIG 1 6.842 2.933 1.752 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.304 -1.315 0.177 0.00 0.00 +0.087 C BRANCH 29 32 ATOM 30 C LIG 1 -3.688 0.564 -2.327 0.00 0.00 +0.151 C ATOM 31 N LIG 1 -4.966 0.058 -1.908 0.00 0.00 -0.320 N ATOM 32 C LIG 1 -5.262 -0.755 -0.842 0.00 0.00 +0.140 A ATOM 33 N LIG 1 -6.564 -0.978 -0.840 0.00 0.00 -0.134 NA ATOM 34 N LIG 1 -7.121 -0.302 -1.894 0.00 0.00 -0.138 NA ATOM 35 C LIG 1 -6.152 0.307 -2.532 0.00 0.00 +0.224 A ENDBRANCH 29 32 BRANCH 29 36 ATOM 36 C LIG 1 -3.858 -0.236 1.198 0.00 0.00 +0.019 C BRANCH 36 37 ATOM 37 C LIG 1 -4.980 0.587 1.881 0.00 0.00 -0.007 C ATOM 38 C LIG 1 -4.334 1.657 2.798 0.00 0.00 +0.026 C ATOM 39 C LIG 1 -5.054 1.906 4.117 0.00 0.00 +0.166 C ATOM 40 S LIG 1 -6.809 2.051 3.903 0.00 0.00 -0.031 S ATOM 41 O LIG 1 -7.412 1.998 5.222 0.00 0.00 -0.174 OA ATOM 42 O LIG 1 -7.049 3.174 3.018 0.00 0.00 -0.174 OA ATOM 43 C LIG 1 -7.233 0.549 3.038 0.00 0.00 +0.166 C ATOM 44 C LIG 1 -6.012 -0.271 2.631 0.00 0.00 +0.026 C ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 1 29 TORSDOF 9