REMARK Name = BDB030185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.513 1.941 0.938 0.00 0.00 +0.046 S ATOM 2 O LIG 1 1.273 2.927 1.673 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 0.480 1.938 -0.509 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 1.123 0.420 1.426 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 1.588 0.519 2.347 0.00 0.00 +0.171 HD BRANCH 4 7 ATOM 6 C LIG 1 3.412 -0.337 0.884 0.00 0.00 +0.262 C ATOM 7 N LIG 1 2.114 -0.192 0.426 0.00 0.00 -0.228 N ATOM 8 H LIG 1 1.927 0.018 -0.559 0.00 0.00 +0.171 HD ATOM 9 O LIG 1 3.681 -0.232 2.079 0.00 0.00 -0.269 OA BRANCH 6 12 ATOM 10 C LIG 1 6.838 -1.087 -0.559 0.00 0.00 +0.004 A ATOM 11 C LIG 1 5.787 -0.823 0.337 0.00 0.00 +0.026 A ATOM 12 C LIG 1 4.475 -0.612 -0.119 0.00 0.00 +0.075 A ATOM 13 C LIG 1 4.220 -0.667 -1.488 0.00 0.00 +0.154 A ATOM 14 F LIG 1 2.977 -0.463 -1.955 0.00 0.00 -0.203 F ATOM 15 C LIG 1 5.253 -0.930 -2.386 0.00 0.00 +0.077 A ATOM 16 CL LIG 1 4.936 -1.001 -4.079 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 6.555 -1.139 -1.930 0.00 0.00 +0.033 A BRANCH 10 21 ATOM 18 C LIG 1 11.729 -1.824 -0.102 0.00 0.00 +0.150 C ATOM 19 N LIG 1 10.328 -1.625 0.164 0.00 0.00 -0.339 N ATOM 20 C LIG 1 9.341 -1.462 -0.769 0.00 0.00 +0.115 A ATOM 21 C LIG 1 8.180 -1.301 -0.040 0.00 0.00 +0.089 A ATOM 22 N LIG 1 8.457 -1.365 1.308 0.00 0.00 -0.236 NA ATOM 23 C LIG 1 9.752 -1.561 1.398 0.00 0.00 +0.199 A ENDBRANCH 10 21 ENDBRANCH 6 12 ENDBRANCH 4 7 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 -1.133 1.878 1.614 0.00 0.00 +0.210 C BRANCH 24 25 ATOM 25 C LIG 1 -2.183 1.140 0.779 0.00 0.00 +0.119 C ATOM 26 N LIG 1 -2.695 1.913 -0.382 0.00 0.00 -0.260 N ATOM 27 C LIG 1 -3.534 3.009 -0.248 0.00 0.00 +0.404 C ATOM 28 O LIG 1 -4.097 3.553 -1.188 0.00 0.00 -0.226 OA ATOM 29 C LIG 1 -2.627 1.247 -1.686 0.00 0.00 +0.130 C ATOM 30 C LIG 1 -3.270 -0.144 -1.610 0.00 0.00 +0.130 C ATOM 31 N LIG 1 -2.784 -0.927 -0.467 0.00 0.00 -0.264 N ATOM 32 C LIG 1 -3.196 -2.222 -0.231 0.00 0.00 +0.403 C ATOM 33 O LIG 1 -2.785 -2.904 0.699 0.00 0.00 -0.226 OA ATOM 34 C LIG 1 -1.773 -0.303 0.389 0.00 0.00 +0.135 C BRANCH 27 35 ATOM 35 O LIG 1 -3.663 3.391 1.048 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -4.492 4.524 1.417 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -4.359 4.616 2.945 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -3.966 5.824 0.801 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -5.964 4.275 1.070 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 27 35 BRANCH 32 40 ATOM 40 O LIG 1 -4.108 -2.634 -1.148 0.00 0.00 -0.445 OA BRANCH 40 41 ATOM 41 C LIG 1 -4.683 -3.964 -1.088 0.00 0.00 +0.107 C ATOM 42 C LIG 1 -3.611 -5.044 -1.270 0.00 0.00 +0.055 C ATOM 43 C LIG 1 -5.489 -4.166 0.200 0.00 0.00 +0.055 C ATOM 44 C LIG 1 -5.646 -4.024 -2.283 0.00 0.00 +0.055 C ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 10