REMARK Name = BDB036305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.324 -0.355 -1.052 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.307 1.018 -1.272 0.00 0.00 -0.040 A ATOM 3 C LIG 1 -1.251 1.851 -2.087 0.00 0.00 +0.036 C ATOM 4 C LIG 1 -0.919 3.267 -1.595 0.00 0.00 +0.009 C ATOM 5 C LIG 1 0.553 3.248 -1.172 0.00 0.00 +0.036 C ATOM 6 C LIG 1 0.715 1.821 -0.748 0.00 0.00 -0.044 A ATOM 7 C LIG 1 1.736 1.287 0.021 0.00 0.00 +0.008 A ATOM 8 C LIG 1 1.739 -0.091 0.275 0.00 0.00 -0.039 A ATOM 9 C LIG 1 0.712 -0.894 -0.271 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.403 -1.258 -1.596 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 -5.093 -0.350 -1.190 0.00 0.00 +0.191 C ATOM 12 O LIG 1 -5.703 -1.313 -0.321 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -5.329 -1.080 0.969 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -4.084 -1.427 1.450 0.00 0.00 +0.168 A ATOM 15 C LIG 1 -3.772 -1.149 2.783 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -4.730 -0.537 3.581 0.00 0.00 +0.061 A ATOM 17 C LIG 1 -5.959 -0.226 3.017 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 -4.397 -0.174 5.223 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 -2.919 -2.206 0.402 0.00 0.00 +0.066 S ATOM 20 O LIG 1 -1.679 -2.282 1.151 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -3.510 -3.410 -0.140 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -2.699 -1.085 -0.876 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 -6.278 -0.482 1.725 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 -3.849 -0.977 -1.838 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -7.359 0.688 -1.694 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -6.123 0.012 -2.273 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 8 27 ATOM 27 C LIG 1 2.788 -0.743 1.175 0.00 0.00 +0.061 C BRANCH 27 28 ATOM 28 C LIG 1 4.218 -0.429 0.727 0.00 0.00 -0.019 A ATOM 29 C LIG 1 4.773 -1.071 -0.402 0.00 0.00 +0.074 A ATOM 30 CL LIG 1 3.963 -2.251 -1.349 0.00 0.00 -0.081 Cl ATOM 31 C LIG 1 6.079 -0.783 -0.836 0.00 0.00 +0.131 A ATOM 32 N LIG 1 6.832 -1.260 -1.882 0.00 0.00 -0.128 NA ATOM 33 N LIG 1 8.015 -0.662 -1.851 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 8.016 0.176 -0.800 0.00 0.00 -0.247 N ATOM 35 C LIG 1 9.195 0.952 -0.521 0.00 0.00 +0.175 C ATOM 36 C LIG 1 6.824 0.154 -0.127 0.00 0.00 +0.090 A ATOM 37 C LIG 1 6.327 0.824 0.993 0.00 0.00 +0.030 A ATOM 38 C LIG 1 5.018 0.517 1.396 0.00 0.00 +0.008 A ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 2.412 -0.429 2.634 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 3.146 -1.321 3.596 0.00 0.00 +0.306 C ATOM 41 O LIG 1 4.160 -0.989 4.191 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 2.581 -2.539 3.748 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 1.760 -2.678 3.236 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 8 27 TORSDOF 8