REMARK Name = BDB036375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.662 1.007 1.216 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.205 1.069 2.531 0.00 0.00 -0.040 A ATOM 3 C LIG 1 0.718 1.900 3.677 0.00 0.00 +0.036 C ATOM 4 C LIG 1 -0.425 1.775 4.696 0.00 0.00 +0.009 C ATOM 5 C LIG 1 -1.080 0.411 4.441 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -0.840 0.248 2.968 0.00 0.00 -0.044 A ATOM 7 C LIG 1 -1.479 -0.626 2.106 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -1.058 -0.703 0.765 0.00 0.00 -0.039 A ATOM 9 C LIG 1 0.019 0.109 0.342 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.834 1.837 0.737 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 4.603 -0.805 1.323 0.00 0.00 +0.191 C ATOM 12 O LIG 1 5.861 -0.118 1.238 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 6.222 0.224 -0.024 0.00 0.00 +0.242 A ATOM 14 C LIG 1 5.601 1.218 -0.750 0.00 0.00 +0.168 A ATOM 15 C LIG 1 6.051 1.487 -2.055 0.00 0.00 +0.055 A ATOM 16 C LIG 1 7.115 0.754 -2.568 0.00 0.00 +0.061 A ATOM 17 C LIG 1 7.690 -0.218 -1.764 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 7.716 1.064 -4.149 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 4.313 2.174 -0.051 0.00 0.00 +0.066 S ATOM 20 O LIG 1 3.737 2.947 -1.133 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 4.810 2.844 1.133 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 3.087 1.061 0.445 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 7.264 -0.501 -0.505 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 3.479 0.199 1.618 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 3.124 -2.734 0.497 0.00 0.00 +0.007 C ATOM 26 C LIG 1 4.308 -1.817 0.193 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 8 27 ATOM 27 C LIG 1 -1.820 -1.639 -0.182 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -3.085 -0.958 -0.736 0.00 0.00 -0.031 A ATOM 29 C LIG 1 -4.393 -1.472 -0.493 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -4.627 -2.701 0.344 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -5.485 -0.797 -1.090 0.00 0.00 +0.119 A ATOM 32 N LIG 1 -6.826 -1.084 -1.051 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 -7.470 -0.175 -1.768 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -6.554 0.679 -2.258 0.00 0.00 -0.243 N ATOM 35 C LIG 1 -6.969 1.778 -3.088 0.00 0.00 +0.175 C ATOM 36 C LIG 1 -5.288 0.348 -1.853 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -4.027 0.896 -2.057 0.00 0.00 +0.154 A ATOM 38 C LIG 1 -2.934 0.209 -1.517 0.00 0.00 +0.052 A BRANCH 37 39 ATOM 39 O LIG 1 -3.828 2.004 -2.834 0.00 0.00 -0.432 OA BRANCH 39 40 ATOM 40 C LIG 1 -3.586 3.142 -2.016 0.00 0.00 +0.541 C ATOM 41 F LIG 1 -4.784 3.658 -1.639 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.991 4.076 -2.797 0.00 0.00 -0.166 F ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 27 28 BRANCH 27 43 ATOM 43 C LIG 1 -0.956 -2.225 -1.310 0.00 0.00 +0.133 C BRANCH 43 44 ATOM 44 C LIG 1 -1.641 -3.419 -1.908 0.00 0.00 +0.306 C ATOM 45 O LIG 1 -1.852 -4.479 -1.342 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 -2.054 -3.221 -3.175 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 -2.514 -4.060 -3.400 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 27 43 ENDBRANCH 8 27 TORSDOF 10