REMARK Name = BDB065182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.541 0.237 0.233 0.00 0.00 +0.238 C ATOM 2 N LIG 1 -1.924 -0.933 0.612 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.474 -0.977 0.779 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.217 -2.189 1.669 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -1.385 -3.116 1.339 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.544 -2.137 1.141 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -1.872 1.259 0.048 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.224 -1.154 -0.585 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.539 -0.737 -0.599 0.00 0.00 -0.310 N ATOM 10 H LIG 1 1.833 -0.078 0.111 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.318 -1.685 -1.553 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.281 -0.734 -1.837 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.734 -0.441 -1.583 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.606 -1.467 -1.199 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.953 -1.195 -0.943 0.00 0.00 +0.009 A ATOM 16 C LIG 1 6.450 0.108 -1.060 0.00 0.00 -0.010 A ATOM 17 C LIG 1 5.577 1.137 -1.431 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.229 0.866 -1.687 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 7.858 0.381 -0.791 0.00 0.00 +0.042 A ATOM 20 C LIG 1 8.585 0.279 0.388 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.065 -0.112 1.725 0.00 0.00 +0.067 C ATOM 22 N LIG 1 9.932 0.594 0.276 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 10.206 0.927 -0.965 0.00 0.00 +0.156 A ATOM 24 S LIG 1 8.896 0.892 -2.064 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -1.604 -4.024 2.403 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -2.317 -4.631 2.137 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -4.077 0.234 0.032 0.00 0.00 +0.175 C BRANCH 27 28 ATOM 28 N LIG 1 -4.557 1.508 0.572 0.00 0.00 -0.300 N ATOM 29 H LIG 1 -4.328 2.343 0.037 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -4.770 1.675 1.919 0.00 0.00 +0.251 C ATOM 31 O LIG 1 -4.793 0.750 2.723 0.00 0.00 -0.272 OA BRANCH 30 32 ATOM 32 C LIG 1 -4.955 3.099 2.341 0.00 0.00 +0.187 C ATOM 33 C LIG 1 -4.441 3.565 3.680 0.00 0.00 +0.053 C ATOM 34 C LIG 1 -5.920 3.450 3.444 0.00 0.00 +0.053 C ATOM 35 F LIG 1 -4.865 4.051 1.323 0.00 0.00 -0.232 F ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 36 ATOM 36 C LIG 1 -4.534 0.019 -1.450 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -6.080 -0.070 -1.471 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -4.009 -1.294 -2.047 0.00 0.00 +0.025 C BRANCH 36 40 ATOM 39 C LIG 1 -2.506 1.058 -3.207 0.00 0.00 +0.085 C ATOM 40 S LIG 1 -4.147 1.479 -2.556 0.00 0.00 -0.156 S ENDBRANCH 36 40 ENDBRANCH 27 36 ENDBRANCH 1 27 TORSDOF 10