REMARK Name = BDB064152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.927 -2.049 -0.520 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.309 -2.438 -0.791 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -3.459 -1.910 -0.250 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -4.566 -2.181 -0.726 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.374 -3.388 -1.895 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.931 -3.559 -2.374 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.106 -3.174 -1.145 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.606 -0.152 -0.746 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.973 -0.452 0.147 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.571 -0.707 -1.198 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.248 -0.207 -2.094 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.022 1.151 -1.221 0.00 0.00 +0.143 C BRANCH 12 19 ATOM 13 C LIG 1 3.568 1.202 -1.289 0.00 0.00 +0.160 A ATOM 14 C LIG 1 4.784 1.546 -0.676 0.00 0.00 +0.173 A ATOM 15 F LIG 1 5.951 1.248 -1.271 0.00 0.00 -0.201 F ATOM 16 C LIG 1 4.824 2.194 0.568 0.00 0.00 +0.029 A ATOM 17 C LIG 1 3.617 2.505 1.204 0.00 0.00 +0.012 A ATOM 18 C LIG 1 2.400 2.172 0.607 0.00 0.00 +0.009 A ATOM 19 C LIG 1 2.362 1.527 -0.640 0.00 0.00 +0.014 A BRANCH 16 20 ATOM 20 C LIG 1 6.103 2.518 1.202 0.00 0.00 +0.045 A ATOM 21 C LIG 1 7.162 1.694 1.571 0.00 0.00 +0.053 A ATOM 22 C LIG 1 7.247 0.217 1.421 0.00 0.00 +0.067 C ATOM 23 N LIG 1 8.240 2.349 2.151 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 7.998 3.639 2.204 0.00 0.00 +0.156 A ATOM 25 S LIG 1 6.484 4.149 1.596 0.00 0.00 -0.075 S ENDBRANCH 16 20 BRANCH 13 27 ATOM 26 C LIG 1 4.603 0.223 -3.218 0.00 0.00 +0.277 C ATOM 27 O LIG 1 3.426 0.548 -2.489 0.00 0.00 -0.492 OA ENDBRANCH 13 27 ENDBRANCH 12 19 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 28 ATOM 28 O LIG 1 -0.650 -4.893 -2.762 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 0.259 -4.914 -3.108 0.00 0.00 +0.210 HD ENDBRANCH 6 28 BRANCH 3 30 ATOM 30 C LIG 1 -3.341 -0.899 0.920 0.00 0.00 +0.164 C BRANCH 30 31 ATOM 31 C LIG 1 -4.050 -1.362 2.229 0.00 0.00 -0.011 C ATOM 32 C LIG 1 -3.776 -0.326 3.343 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -5.576 -1.510 2.082 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -3.465 -2.712 2.688 0.00 0.00 +0.013 C ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 N LIG 1 -3.891 0.347 0.391 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -4.755 0.256 -0.134 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -3.097 1.448 0.170 0.00 0.00 +0.234 C ATOM 38 O LIG 1 -1.969 1.586 0.632 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C LIG 1 -3.704 2.500 -0.697 0.00 0.00 +0.133 C ATOM 40 C LIG 1 -4.179 2.112 -2.094 0.00 0.00 +0.033 C ATOM 41 C LIG 1 -2.941 2.941 -1.939 0.00 0.00 +0.033 C BRANCH 39 42 ATOM 42 C LIG 1 -4.455 3.506 0.010 0.00 0.00 +0.079 C ATOM 43 N LIG 1 -5.092 4.314 0.552 0.00 0.00 -0.195 NA ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 30 35 ENDBRANCH 3 30 TORSDOF 11