REMARK Name = BDB059881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.280 0.607 -1.565 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -2.211 0.471 -0.679 0.00 0.00 -0.290 N ATOM 3 C LIG 1 -2.340 -0.136 0.658 0.00 0.00 +0.183 C ATOM 4 C LIG 1 -1.031 -0.695 1.220 0.00 0.00 +0.266 C ATOM 5 F LIG 1 -1.215 -1.083 2.508 0.00 0.00 -0.204 F ATOM 6 F LIG 1 -0.698 -1.819 0.533 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.120 0.293 1.154 0.00 0.00 +0.101 C ATOM 8 C LIG 1 0.143 1.074 -0.167 0.00 0.00 +0.095 C ATOM 9 C LIG 1 -0.854 0.569 -1.228 0.00 0.00 +0.130 C ATOM 10 O LIG 1 -3.138 0.803 -2.768 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -7.302 0.301 -0.115 0.00 0.00 +0.034 A ATOM 12 C LIG 1 -6.852 -0.507 -1.169 0.00 0.00 +0.024 A ATOM 13 C LIG 1 -5.538 -0.404 -1.637 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -4.660 0.504 -1.042 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -5.106 1.335 -0.013 0.00 0.00 +0.015 A ATOM 16 C LIG 1 -6.421 1.225 0.454 0.00 0.00 +0.024 A BRANCH 11 18 ATOM 17 C LIG 1 -9.288 0.788 1.325 0.00 0.00 +0.241 C ATOM 18 N LIG 1 -8.641 0.131 0.298 0.00 0.00 -0.282 N ATOM 19 H LIG 1 -9.173 -0.555 -0.221 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 -8.817 1.627 2.080 0.00 0.00 -0.271 OA BRANCH 17 22 ATOM 21 C LIG 1 -11.503 0.874 2.396 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -10.711 0.352 1.451 0.00 0.00 +0.060 C ENDBRANCH 17 22 ENDBRANCH 11 18 ENDBRANCH 1 14 BRANCH 8 23 ATOM 23 N LIG 1 1.501 1.293 -0.669 0.00 0.00 -0.319 N ATOM 24 H LIG 1 1.625 2.224 -1.064 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 2.211 0.383 -1.384 0.00 0.00 +0.159 A ATOM 26 S LIG 1 2.199 -1.323 -1.142 0.00 0.00 -0.046 S ATOM 27 C LIG 1 3.347 -1.521 -2.388 0.00 0.00 +0.067 A ATOM 28 C LIG 1 3.663 -0.288 -2.914 0.00 0.00 +0.135 A ATOM 29 N LIG 1 3.023 0.790 -2.333 0.00 0.00 -0.232 NA BRANCH 27 30 ATOM 30 S LIG 1 3.988 -3.071 -2.895 0.00 0.00 -0.107 S BRANCH 30 31 ATOM 31 C LIG 1 4.987 -3.530 -1.441 0.00 0.00 +0.170 C BRANCH 31 32 ATOM 32 C LIG 1 6.074 -2.555 -1.170 0.00 0.00 +0.206 A ATOM 33 O LIG 1 5.813 -1.604 -0.220 0.00 0.00 -0.443 OA ATOM 34 C LIG 1 6.936 -0.820 -0.203 0.00 0.00 +0.131 A ATOM 35 C LIG 1 7.818 -1.355 -1.116 0.00 0.00 +0.156 A ATOM 36 N LIG 1 7.268 -2.457 -1.720 0.00 0.00 -0.221 NA BRANCH 34 37 ATOM 37 C LIG 1 6.938 0.352 0.737 0.00 0.00 +0.022 C ATOM 38 C LIG 1 8.217 1.190 0.564 0.00 0.00 +0.019 C ATOM 39 C LIG 1 6.870 -0.152 2.188 0.00 0.00 +0.019 C ATOM 40 C LIG 1 5.721 1.251 0.451 0.00 0.00 +0.019 C ENDBRANCH 34 37 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 23 25 ENDBRANCH 8 23 TORSDOF 9