REMARK Name = BDB036315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.456 -0.897 0.662 0.00 0.00 -0.028 A ATOM 2 C LIG 1 1.106 -2.059 1.341 0.00 0.00 -0.040 A ATOM 3 C LIG 1 1.962 -3.240 1.695 0.00 0.00 +0.036 C ATOM 4 C LIG 1 0.905 -4.287 2.069 0.00 0.00 +0.009 C ATOM 5 C LIG 1 -0.299 -3.514 2.618 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -0.180 -2.224 1.867 0.00 0.00 -0.044 A ATOM 7 C LIG 1 -1.151 -1.248 1.719 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -0.851 -0.071 1.007 0.00 0.00 -0.039 A ATOM 9 C LIG 1 0.457 0.085 0.499 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.833 -0.681 0.088 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 4.964 1.235 -1.397 0.00 0.00 +0.191 C ATOM 12 O LIG 1 6.121 1.483 -0.586 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 6.552 0.332 0.006 0.00 0.00 +0.242 A ATOM 14 C LIG 1 5.945 -0.200 1.126 0.00 0.00 +0.168 A ATOM 15 C LIG 1 6.462 -1.367 1.694 0.00 0.00 +0.055 A ATOM 16 C LIG 1 7.576 -1.955 1.109 0.00 0.00 +0.061 A ATOM 17 C LIG 1 8.123 -1.358 -0.018 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 8.250 -3.390 1.760 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 4.523 0.573 1.802 0.00 0.00 +0.066 S ATOM 20 O LIG 1 3.991 -0.334 2.798 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 4.884 1.929 2.151 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 3.434 0.605 0.505 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 7.631 -0.230 -0.586 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 3.697 1.575 -0.591 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 6.262 1.822 -3.501 0.00 0.00 +0.007 C ATOM 26 C LIG 1 5.057 2.149 -2.629 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 8 27 ATOM 27 C LIG 1 -1.934 1.002 0.879 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -3.278 0.525 0.298 0.00 0.00 -0.034 A ATOM 29 C LIG 1 -3.418 -0.293 -0.853 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -2.256 -0.834 -1.638 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -4.733 -0.647 -1.239 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -5.136 -1.452 -2.277 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 -6.456 -1.516 -2.265 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -6.887 -0.769 -1.233 0.00 0.00 -0.247 N ATOM 35 C LIG 1 -8.300 -0.703 -0.976 0.00 0.00 +0.175 C ATOM 36 C LIG 1 -5.850 -0.181 -0.549 0.00 0.00 +0.092 A ATOM 37 C LIG 1 -5.755 0.674 0.558 0.00 0.00 -0.017 A ATOM 38 C LIG 1 -4.441 0.985 0.959 0.00 0.00 +0.010 A BRANCH 37 39 ATOM 39 C LIG 1 -6.981 1.175 1.262 0.00 0.00 +0.021 C ATOM 40 C LIG 1 -7.038 2.597 1.779 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -7.869 2.204 0.600 0.00 0.00 +0.009 C ENDBRANCH 37 39 ENDBRANCH 27 28 BRANCH 27 42 ATOM 42 C LIG 1 -1.536 2.399 0.360 0.00 0.00 +0.133 C BRANCH 42 43 ATOM 43 C LIG 1 -1.551 2.575 -1.131 0.00 0.00 +0.306 C ATOM 44 O LIG 1 -2.514 2.885 -1.812 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -0.350 2.397 -1.713 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -0.544 2.560 -2.662 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 27 42 ENDBRANCH 8 27 TORSDOF 9