REMARK Name = BDB020681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.277 -1.013 -2.227 0.00 0.00 +0.044 A ATOM 2 N LIG 1 -0.998 -2.282 -2.812 0.00 0.00 -0.317 N ATOM 3 C LIG 1 0.190 -2.575 -3.490 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.154 -3.881 -3.930 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.081 -4.402 -3.528 0.00 0.00 +0.036 A ATOM 6 BR LIG 1 -1.656 -6.149 -3.878 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 1.168 -1.555 -3.593 0.00 0.00 +0.039 A ATOM 8 C LIG 1 0.921 -0.348 -3.055 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -1.776 -3.426 -2.861 0.00 0.00 +0.107 A ATOM 10 C LIG 1 -0.340 -0.029 -2.367 0.00 0.00 -0.017 A ATOM 11 C LIG 1 -0.482 1.400 -1.910 0.00 0.00 +0.046 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 2.042 0.628 -3.149 0.00 0.00 +0.245 C ATOM 13 N LIG 1 2.944 0.496 -2.123 0.00 0.00 -0.307 N ATOM 14 H LIG 1 2.883 -0.331 -1.542 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 2.120 1.446 -4.056 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 4.194 1.218 -2.136 0.00 0.00 +0.145 C BRANCH 16 17 ATOM 17 C LIG 1 4.722 1.310 -0.736 0.00 0.00 +0.037 A ATOM 18 C LIG 1 5.583 0.160 -0.303 0.00 0.00 +0.254 A ATOM 19 O LIG 1 5.767 -0.820 -1.020 0.00 0.00 -0.268 OA ATOM 20 N LIG 1 6.142 0.248 0.945 0.00 0.00 -0.326 N ATOM 21 H LIG 1 6.727 -0.535 1.212 0.00 0.00 +0.169 HD ATOM 22 C LIG 1 5.949 1.295 1.813 0.00 0.00 +0.016 A ATOM 23 C LIG 1 6.640 1.219 3.139 0.00 0.00 +0.063 C ATOM 24 C LIG 1 5.164 2.316 1.437 0.00 0.00 +0.024 A ATOM 25 C LIG 1 4.529 2.333 0.127 0.00 0.00 -0.039 A ATOM 26 C LIG 1 3.671 3.537 -0.150 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 8 12 BRANCH 1 27 ATOM 27 C LIG 1 -2.609 -0.855 -1.472 0.00 0.00 +0.101 C ATOM 28 C LIG 1 -3.631 -0.251 -2.454 0.00 0.00 +0.031 C BRANCH 27 32 ATOM 29 N LIG 1 -3.203 -0.479 2.731 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 -2.386 -1.472 1.958 0.00 0.00 +0.124 C ATOM 31 C LIG 1 -1.629 -0.797 0.799 0.00 0.00 +0.102 C ATOM 32 N LIG 1 -2.487 -0.107 -0.195 0.00 0.00 -0.292 NA ATOM 33 C LIG 1 -3.793 0.248 0.399 0.00 0.00 +0.102 C ATOM 34 C LIG 1 -3.696 0.651 1.882 0.00 0.00 +0.124 C BRANCH 29 35 ATOM 35 S LIG 1 -4.316 -1.187 3.797 0.00 0.00 +0.032 S ATOM 36 O LIG 1 -5.619 -1.159 3.168 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 -3.743 -2.436 4.257 0.00 0.00 -0.158 OA BRANCH 35 39 ATOM 38 C LIG 1 -4.910 1.283 4.955 0.00 0.00 +0.029 C ATOM 39 C LIG 1 -4.299 -0.078 5.204 0.00 0.00 +0.182 C ENDBRANCH 35 39 ENDBRANCH 29 35 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 7