REMARK Name = BDB036280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.935 0.034 -1.491 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.991 1.127 -2.350 0.00 0.00 -0.040 A ATOM 3 C LIG 1 -2.148 2.033 -2.655 0.00 0.00 +0.036 C ATOM 4 C LIG 1 -1.443 3.222 -3.324 0.00 0.00 +0.009 C ATOM 5 C LIG 1 -0.197 2.656 -4.013 0.00 0.00 +0.036 C ATOM 6 C LIG 1 0.117 1.486 -3.131 0.00 0.00 -0.044 A ATOM 7 C LIG 1 1.306 0.776 -3.076 0.00 0.00 +0.008 A ATOM 8 C LIG 1 1.400 -0.324 -2.211 0.00 0.00 -0.039 A ATOM 9 C LIG 1 0.268 -0.697 -1.454 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.113 -0.409 -0.655 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 -1.974 1.210 2.305 0.00 0.00 +0.191 C ATOM 12 O LIG 1 -2.919 0.592 3.193 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -4.084 0.188 2.617 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -4.197 -0.946 1.839 0.00 0.00 +0.168 A ATOM 15 C LIG 1 -5.446 -1.310 1.325 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -6.545 -0.517 1.622 0.00 0.00 +0.061 A ATOM 17 C LIG 1 -6.354 0.600 2.421 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 -8.100 -0.913 1.012 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 -2.781 -1.911 1.500 0.00 0.00 +0.066 S ATOM 20 O LIG 1 -2.194 -2.308 2.761 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -3.167 -2.909 0.523 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -1.757 -0.815 0.725 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 -5.149 0.967 2.923 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 -1.071 0.190 1.582 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -2.991 3.543 2.202 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -2.533 2.326 1.401 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 8 27 ATOM 27 C LIG 1 2.711 -1.109 -2.111 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 3.195 -1.227 -0.650 0.00 0.00 -0.034 A ATOM 29 C LIG 1 3.870 -0.137 -0.020 0.00 0.00 -0.017 A ATOM 30 C LIG 1 4.171 1.147 -0.742 0.00 0.00 +0.046 C ATOM 31 C LIG 1 4.236 -0.287 1.338 0.00 0.00 +0.116 A ATOM 32 N LIG 1 4.879 0.587 2.182 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 4.996 0.007 3.370 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 4.428 -1.209 3.282 0.00 0.00 -0.247 N ATOM 35 C LIG 1 4.388 -2.064 4.439 0.00 0.00 +0.175 C ATOM 36 C LIG 1 3.943 -1.456 2.026 0.00 0.00 +0.089 A ATOM 37 C LIG 1 3.298 -2.541 1.439 0.00 0.00 +0.030 A ATOM 38 C LIG 1 2.929 -2.397 0.097 0.00 0.00 +0.007 A ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 2.562 -2.423 -2.900 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 3.851 -3.187 -2.985 0.00 0.00 +0.306 C ATOM 41 O LIG 1 4.027 -4.334 -2.605 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 4.841 -2.502 -3.586 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 5.601 -3.123 -3.574 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 8 27 TORSDOF 8