REMARK Name = BDB009719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.340 -1.130 0.022 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.058 0.133 0.365 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.564 0.169 -0.019 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.782 -0.497 -1.377 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.250 -1.936 -1.388 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.458 -2.508 -2.806 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.752 -1.903 -1.070 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.030 -2.609 -1.708 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.916 0.493 1.847 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.320 -0.394 2.858 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.191 -0.044 4.204 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.657 1.195 4.550 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.500 1.624 6.209 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.251 2.087 3.562 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.381 1.740 2.216 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.156 1.577 -0.023 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.647 2.598 -0.841 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.212 3.875 -0.810 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.571 5.114 -1.818 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.288 4.154 0.027 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.807 3.147 0.839 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.247 1.868 0.813 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.111 -1.177 0.392 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 1.354 -3.772 0.681 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.473 -2.384 1.289 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.076 -0.972 -0.808 0.00 0.00 +0.132 C BRANCH 26 27 ATOM 27 N LIG 1 3.361 -0.332 -0.407 0.00 0.00 -0.170 NA ATOM 28 S LIG 1 3.264 1.283 0.163 0.00 0.00 +0.061 S ATOM 29 O LIG 1 2.241 1.978 -0.587 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 3.314 1.267 1.605 0.00 0.00 -0.153 OA ATOM 31 C LIG 1 4.820 1.752 -0.472 0.00 0.00 +0.110 A ATOM 32 C LIG 1 5.327 0.762 -1.312 0.00 0.00 -0.005 A ATOM 33 C LIG 1 6.559 0.955 -1.920 0.00 0.00 +0.007 A ATOM 34 C LIG 1 7.262 2.137 -1.654 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.735 3.113 -0.789 0.00 0.00 +0.002 A ATOM 36 C LIG 1 5.495 2.924 -0.182 0.00 0.00 +0.029 A ATOM 37 C LIG 1 4.419 -0.425 -1.460 0.00 0.00 +0.146 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 38 ATOM 38 C LIG 1 -2.894 -2.882 -0.352 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -4.394 -2.908 -0.401 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -5.141 -2.117 0.150 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -4.880 -3.911 -1.152 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -5.854 -3.810 -1.101 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 9