REMARK Name = BDB009788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.331 -0.939 -0.357 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.797 0.339 -0.970 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.306 0.647 -0.688 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.102 -0.636 -0.424 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.489 -1.509 0.698 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.743 -2.992 0.334 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.964 -1.356 0.807 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.369 -1.730 1.819 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.043 1.550 -0.545 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.231 1.881 0.812 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.061 2.942 1.185 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.708 3.688 0.208 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 2.783 4.943 0.678 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.501 3.409 -1.145 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.658 2.357 -1.521 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.945 1.480 -1.802 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.107 0.983 -3.107 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.683 1.779 -4.102 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.877 1.148 -5.695 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.097 3.076 -3.821 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.944 3.580 -2.530 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.376 2.788 -1.528 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.015 -1.524 -0.629 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 1.198 -2.129 -2.005 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.117 -2.289 -3.042 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.245 -1.320 -3.279 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.215 -0.638 -0.233 0.00 0.00 +0.132 C BRANCH 27 29 ATOM 28 C LIG 1 4.616 -0.454 -0.816 0.00 0.00 +0.131 C ATOM 29 N LIG 1 3.550 -1.335 -0.293 0.00 0.00 -0.177 NA BRANCH 29 30 ATOM 30 S LIG 1 3.953 -2.320 1.037 0.00 0.00 +0.067 S ATOM 31 O LIG 1 5.338 -2.716 0.958 0.00 0.00 -0.152 OA ATOM 32 O LIG 1 2.907 -3.311 1.191 0.00 0.00 -0.152 OA BRANCH 30 33 ATOM 33 C LIG 1 3.819 -1.331 2.515 0.00 0.00 +0.144 A ATOM 34 S LIG 1 5.071 -0.200 2.805 0.00 0.00 -0.057 S ATOM 35 C LIG 1 4.343 0.298 4.252 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 5.108 1.486 5.227 0.00 0.00 -0.076 Cl ATOM 37 C LIG 1 3.150 -0.312 4.500 0.00 0.00 +0.030 A ATOM 38 C LIG 1 2.842 -1.278 3.498 0.00 0.00 +0.038 A ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 39 ATOM 39 C LIG 1 -3.135 -1.266 2.083 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -2.659 -0.008 2.775 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -3.081 1.117 2.520 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -1.653 -0.220 3.670 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -1.254 -1.128 3.628 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 11