REMARK Name = BDB030362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.477 2.363 0.071 0.00 0.00 +0.061 A ATOM 2 C LIG 1 -2.548 1.363 -0.931 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -1.356 1.054 -1.610 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -1.362 0.203 -2.649 0.00 0.00 -0.200 F ATOM 5 C LIG 1 -0.141 1.644 -1.265 0.00 0.00 +0.164 A ATOM 6 F LIG 1 0.966 1.307 -1.943 0.00 0.00 -0.202 F ATOM 7 C LIG 1 -0.057 2.576 -0.231 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.238 2.935 0.432 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 -3.721 4.064 1.327 0.00 0.00 -0.325 N ATOM 10 H LIG 1 -3.088 4.785 1.012 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 -4.624 4.377 1.663 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 -3.716 2.810 0.776 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -4.724 2.115 0.822 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 -3.779 0.741 -1.258 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -4.574 1.143 -0.741 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.088 -0.597 -1.604 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -5.372 -0.882 -2.103 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -6.273 0.109 -2.208 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -5.751 -2.164 -2.493 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -4.832 -3.201 -2.388 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -5.369 -5.123 -2.961 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -3.550 -2.954 -1.896 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -3.183 -1.659 -1.509 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 1.276 3.150 0.180 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 1.863 2.472 1.392 0.00 0.00 -0.003 A ATOM 26 C LIG 1 2.478 1.225 1.279 0.00 0.00 +0.168 A ATOM 27 F LIG 1 2.618 0.658 0.072 0.00 0.00 -0.202 F ATOM 28 C LIG 1 2.950 0.598 2.428 0.00 0.00 +0.175 A ATOM 29 N LIG 1 2.919 1.158 3.654 0.00 0.00 -0.236 NA ATOM 30 C LIG 1 2.325 2.368 3.745 0.00 0.00 +0.113 A ATOM 31 C LIG 1 1.782 3.051 2.663 0.00 0.00 +0.026 A BRANCH 28 32 ATOM 32 N LIG 1 3.605 -0.659 2.459 0.00 0.00 -0.187 N ATOM 33 H LIG 1 3.804 -0.870 3.438 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 2.763 -1.948 1.808 0.00 0.00 +0.111 S ATOM 35 O LIG 1 3.301 -3.142 2.412 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 1.350 -1.657 1.813 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 3.273 -1.891 0.220 0.00 0.00 -0.175 NA ATOM 38 H LIG 1 2.830 -1.117 -0.278 0.00 0.00 +0.149 HD BRANCH 37 39 ATOM 39 C LIG 1 4.706 -2.076 -0.046 0.00 0.00 +0.135 C BRANCH 39 40 ATOM 40 C LIG 1 4.925 -2.394 -1.526 0.00 0.00 +0.172 C BRANCH 40 41 ATOM 41 O LIG 1 6.313 -2.432 -1.839 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 6.658 -1.526 -1.767 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 11