REMARK Name = BDB036290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.457 1.301 0.171 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.058 1.943 1.340 0.00 0.00 -0.040 A ATOM 3 C LIG 1 -0.750 3.037 2.100 0.00 0.00 +0.036 C ATOM 4 C LIG 1 -0.026 2.982 3.451 0.00 0.00 +0.009 C ATOM 5 C LIG 1 1.395 2.486 3.164 0.00 0.00 +0.036 C ATOM 6 C LIG 1 1.163 1.633 1.955 0.00 0.00 -0.044 A ATOM 7 C LIG 1 2.012 0.666 1.440 0.00 0.00 +0.008 A ATOM 8 C LIG 1 1.643 0.003 0.263 0.00 0.00 -0.039 A ATOM 9 C LIG 1 0.425 0.351 -0.369 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.788 1.562 -0.492 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 -4.298 -0.762 1.240 0.00 0.00 +0.189 C ATOM 12 O LIG 1 -4.621 -1.896 0.417 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 -5.193 -1.623 -0.785 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -4.519 -1.048 -1.855 0.00 0.00 +0.148 A ATOM 15 C LIG 1 -5.181 -0.827 -3.072 0.00 0.00 +0.052 A ATOM 16 C LIG 1 -6.513 -1.209 -3.209 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -7.184 -1.820 -2.153 0.00 0.00 +0.024 A ATOM 18 CL LIG 1 -7.331 -0.940 -4.698 0.00 0.00 -0.083 Cl ATOM 19 S LIG 1 -2.813 -0.626 -1.722 0.00 0.00 +0.065 S ATOM 20 O LIG 1 -2.474 0.123 -2.916 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -2.077 -1.829 -1.383 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -2.784 0.452 -0.414 0.00 0.00 -0.169 NA ATOM 23 C LIG 1 -6.519 -2.036 -0.945 0.00 0.00 +0.049 A ATOM 24 C LIG 1 -2.921 -0.149 0.943 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -5.604 1.409 0.570 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -5.457 0.224 1.512 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 8 27 ATOM 27 C LIG 1 2.464 -1.155 -0.313 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 3.976 -0.860 -0.361 0.00 0.00 -0.034 A ATOM 29 C LIG 1 4.519 -0.034 -1.393 0.00 0.00 -0.017 A ATOM 30 C LIG 1 3.658 0.568 -2.471 0.00 0.00 +0.046 C ATOM 31 C LIG 1 5.912 0.210 -1.376 0.00 0.00 +0.116 A ATOM 32 N LIG 1 6.691 0.950 -2.232 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 7.947 0.885 -1.813 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 7.963 0.119 -0.709 0.00 0.00 -0.247 N ATOM 35 C LIG 1 9.214 -0.123 -0.041 0.00 0.00 +0.175 C ATOM 36 C LIG 1 6.714 -0.336 -0.383 0.00 0.00 +0.089 A ATOM 37 C LIG 1 6.215 -1.138 0.640 0.00 0.00 +0.030 A ATOM 38 C LIG 1 4.837 -1.383 0.629 0.00 0.00 +0.007 A ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 2.083 -2.472 0.402 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 0.622 -2.796 0.233 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -0.189 -2.905 1.138 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 0.271 -2.938 -1.059 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -0.720 -2.867 -1.075 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 8 27 TORSDOF 8