REMARK Name = BDB036296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.061 0.656 -0.788 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.552 0.380 -2.060 0.00 0.00 -0.040 A ATOM 3 C LIG 1 1.778 0.922 -2.731 0.00 0.00 +0.036 C ATOM 4 C LIG 1 1.521 0.544 -4.196 0.00 0.00 +0.009 C ATOM 5 C LIG 1 0.682 -0.739 -4.171 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -0.068 -0.568 -2.886 0.00 0.00 -0.044 A ATOM 7 C LIG 1 -1.182 -1.275 -2.466 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -1.720 -0.999 -1.202 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -1.107 -0.016 -0.391 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 0.762 1.581 0.176 0.00 0.00 +0.145 C BRANCH 10 23 ATOM 11 C LIG 1 4.554 1.329 0.337 0.00 0.00 +0.189 C ATOM 12 O LIG 1 4.994 0.877 1.630 0.00 0.00 -0.485 OA ATOM 13 C LIG 1 4.702 -0.443 1.814 0.00 0.00 +0.150 A ATOM 14 C LIG 1 3.404 -0.918 1.994 0.00 0.00 +0.148 A ATOM 15 C LIG 1 3.174 -2.294 2.144 0.00 0.00 +0.055 A ATOM 16 C LIG 1 4.254 -3.177 2.141 0.00 0.00 +0.078 A ATOM 17 C LIG 1 5.551 -2.689 1.996 0.00 0.00 +0.145 A ATOM 18 F LIG 1 6.602 -3.522 2.002 0.00 0.00 -0.204 F ATOM 19 CL LIG 1 3.971 -4.863 2.335 0.00 0.00 -0.081 Cl ATOM 20 S LIG 1 2.042 0.206 2.103 0.00 0.00 +0.065 S ATOM 21 O LIG 1 2.320 1.158 3.156 0.00 0.00 -0.153 OA ATOM 22 O LIG 1 0.836 -0.601 2.165 0.00 0.00 -0.153 OA ATOM 23 N LIG 1 2.077 1.027 0.606 0.00 0.00 -0.169 NA ATOM 24 C LIG 1 5.782 -1.326 1.838 0.00 0.00 +0.087 A ATOM 25 C LIG 1 3.188 2.021 0.453 0.00 0.00 +0.154 C BRANCH 11 27 ATOM 26 C LIG 1 5.888 3.509 0.654 0.00 0.00 +0.007 C ATOM 27 C LIG 1 5.636 2.279 -0.208 0.00 0.00 +0.042 C ENDBRANCH 11 27 ENDBRANCH 10 23 ENDBRANCH 1 10 BRANCH 8 28 ATOM 28 C LIG 1 -2.892 -1.830 -0.672 0.00 0.00 +0.060 C BRANCH 28 29 ATOM 29 C LIG 1 -4.012 -0.984 -0.030 0.00 0.00 -0.034 A ATOM 30 C LIG 1 -4.798 -0.094 -0.831 0.00 0.00 -0.017 A ATOM 31 C LIG 1 -4.580 0.069 -2.312 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -5.798 0.670 -0.184 0.00 0.00 +0.116 A ATOM 33 N LIG 1 -6.673 1.598 -0.696 0.00 0.00 -0.129 NA ATOM 34 N LIG 1 -7.427 2.053 0.294 0.00 0.00 -0.065 NA ATOM 35 N LIG 1 -7.037 1.422 1.416 0.00 0.00 -0.247 N ATOM 36 C LIG 1 -7.694 1.728 2.659 0.00 0.00 +0.175 C ATOM 37 C LIG 1 -6.016 0.542 1.180 0.00 0.00 +0.089 A ATOM 38 C LIG 1 -5.283 -0.325 1.984 0.00 0.00 +0.030 A ATOM 39 C LIG 1 -4.286 -1.077 1.350 0.00 0.00 +0.007 A ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -2.380 -3.076 0.099 0.00 0.00 +0.133 C BRANCH 40 41 ATOM 41 C LIG 1 -1.147 -2.856 0.940 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -0.045 -3.336 0.720 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -1.355 -2.041 1.988 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -0.452 -1.709 2.236 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 8 28 TORSDOF 8