REMARK Name = BDB009825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.193 -0.805 -0.560 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.273 0.218 -0.604 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.708 -0.341 -0.389 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.754 -1.826 -0.751 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.782 -2.635 0.125 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.732 -4.074 -0.434 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.363 -2.060 0.018 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.601 -2.708 0.431 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.023 1.379 0.358 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.077 2.700 -0.119 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.872 3.780 0.743 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.616 3.551 2.092 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.357 4.879 3.153 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.567 2.250 2.587 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.772 1.170 1.725 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.759 0.465 -1.146 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.640 1.295 -0.432 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.597 2.056 -1.104 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.663 3.068 -0.210 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.692 2.006 -2.491 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.824 1.190 -3.213 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.863 0.425 -2.546 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.202 -0.461 -1.001 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 0.639 -0.430 -3.494 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.252 0.335 -2.324 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.004 0.192 0.134 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 S LIG 1 3.764 0.199 -0.159 0.00 0.00 -0.027 S ATOM 28 O LIG 1 4.188 -1.136 -0.537 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 4.069 1.338 -1.004 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 4.438 0.537 1.456 0.00 0.00 +0.200 C BRANCH 30 31 ATOM 31 C LIG 1 5.933 0.214 1.574 0.00 0.00 +0.080 C ATOM 32 C LIG 1 6.808 0.845 0.490 0.00 0.00 +0.042 C ATOM 33 C LIG 1 6.425 0.685 2.949 0.00 0.00 +0.042 C BRANCH 31 34 ATOM 34 O LIG 1 6.125 -1.205 1.556 0.00 0.00 -0.388 OA ATOM 35 H LIG 1 5.800 -1.550 0.697 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -2.145 -2.674 1.623 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -3.564 -3.087 1.894 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -4.009 -4.221 1.865 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -4.365 -2.038 2.158 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -5.246 -2.443 2.312 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12