REMARK Name = BDB009823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.654 -1.036 -0.624 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.040 0.327 -0.151 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.503 0.751 -0.465 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.902 0.300 -1.872 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.685 -1.208 -2.077 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -3.031 -1.520 -3.550 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.212 -1.533 -1.807 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.582 -2.257 -2.575 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.777 0.521 1.346 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.266 -0.394 2.294 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.019 -0.204 3.655 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.291 0.904 4.080 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.014 1.136 5.756 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.193 1.827 3.155 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.050 1.638 1.793 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.736 2.252 -0.297 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.103 3.201 -1.118 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.324 4.565 -0.921 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.533 5.709 -1.935 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.172 5.008 0.090 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.805 4.078 0.912 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.589 2.712 0.721 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.722 -1.522 -0.255 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 0.908 -4.120 -0.677 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.694 -2.971 0.297 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.778 -1.211 -1.322 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 S LIG 1 3.440 -1.079 -0.675 0.00 0.00 -0.029 S ATOM 28 O LIG 1 4.280 -0.624 -1.767 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 3.764 -2.300 0.035 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 3.349 0.241 0.527 0.00 0.00 +0.177 C BRANCH 30 31 ATOM 31 C LIG 1 4.712 0.861 0.838 0.00 0.00 +0.034 C ATOM 32 C LIG 1 4.553 2.108 1.736 0.00 0.00 +0.170 C ATOM 33 O LIG 1 4.603 2.974 0.573 0.00 0.00 -0.378 OA ATOM 34 C LIG 1 5.200 1.897 -0.202 0.00 0.00 +0.170 C ATOM 35 C LIG 1 5.759 -0.113 1.357 0.00 0.00 +0.017 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -3.574 -2.041 -1.130 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -3.475 -3.526 -1.359 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -4.119 -4.175 -2.164 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -2.569 -4.112 -0.557 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -2.557 -5.048 -0.852 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11