REMARK Name = BDB036336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.758 -1.300 -0.823 0.00 0.00 -0.017 A ATOM 2 C LIG 1 0.482 -2.378 0.051 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.651 -2.385 0.872 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.718 -3.580 1.667 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.339 -4.429 1.448 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.524 -1.267 0.839 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.286 -0.184 -0.015 0.00 0.00 -0.039 A ATOM 8 S LIG 1 1.425 -3.808 0.296 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.173 -0.243 -0.858 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.022 -1.171 -1.641 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 5.586 -1.332 -1.113 0.00 0.00 +0.191 C ATOM 12 O LIG 1 5.635 -1.113 0.308 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 5.721 0.194 0.677 0.00 0.00 +0.242 A ATOM 14 C LIG 1 4.633 1.040 0.748 0.00 0.00 +0.168 A ATOM 15 C LIG 1 4.815 2.345 1.226 0.00 0.00 +0.055 A ATOM 16 C LIG 1 6.081 2.744 1.627 0.00 0.00 +0.061 A ATOM 17 C LIG 1 7.118 1.832 1.527 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 6.354 4.330 2.218 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 3.035 0.586 0.185 0.00 0.00 +0.066 S ATOM 20 O LIG 1 2.550 1.717 -0.593 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 2.310 0.114 1.341 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 3.231 -0.691 -0.917 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 6.965 0.569 1.059 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 4.421 -0.593 -1.799 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 8.057 -1.915 -1.251 0.00 0.00 +0.007 C ATOM 26 C LIG 1 6.927 -1.064 -1.814 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -2.142 1.088 -0.003 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -3.656 0.787 -0.044 0.00 0.00 -0.034 A ATOM 29 C LIG 1 -4.545 0.778 1.069 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -4.132 1.069 2.483 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -5.907 0.476 0.809 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -6.973 0.406 1.673 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 -8.054 0.075 0.982 0.00 0.00 -0.064 NA ATOM 34 N LIG 1 -7.686 -0.047 -0.304 0.00 0.00 -0.235 N ATOM 35 C LIG 1 -6.345 0.179 -0.474 0.00 0.00 +0.090 A ATOM 36 C LIG 1 -5.501 0.154 -1.578 0.00 0.00 +0.030 A ATOM 37 C LIG 1 -4.161 0.461 -1.331 0.00 0.00 +0.007 A BRANCH 34 38 ATOM 38 C LIG 1 -8.654 -0.467 -1.283 0.00 0.00 +0.259 C BRANCH 38 39 ATOM 39 C LIG 1 -9.198 0.699 -2.058 0.00 0.00 +0.409 C ATOM 40 F LIG 1 -8.235 1.319 -2.776 0.00 0.00 -0.169 F ATOM 41 F LIG 1 -9.797 1.617 -1.275 0.00 0.00 -0.169 F ATOM 42 F LIG 1 -10.126 0.265 -2.947 0.00 0.00 -0.169 F ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 27 28 BRANCH 27 43 ATOM 43 C LIG 1 -1.643 2.098 1.052 0.00 0.00 +0.133 C BRANCH 43 44 ATOM 44 C LIG 1 -0.249 2.624 0.810 0.00 0.00 +0.306 C ATOM 45 O LIG 1 0.570 2.882 1.679 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 0.041 2.853 -0.484 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 1.027 2.939 -0.493 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 27 43 ENDBRANCH 7 27 TORSDOF 10