REMARK Name = BDB013364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.768 3.212 0.024 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.963 2.231 -0.863 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.579 2.113 -0.220 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.220 3.051 -0.305 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.327 0.984 0.533 0.00 0.00 -0.289 N ATOM 6 C LIG 1 -0.753 -0.359 0.056 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -1.825 -0.309 -1.075 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.740 0.900 -0.889 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 0.423 -1.217 -0.415 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.677 -2.452 0.204 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.743 -3.255 -0.213 0.00 0.00 +0.020 A ATOM 12 C LIG 1 2.556 -2.837 -1.263 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 3.872 -3.821 -1.771 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 2.309 -1.627 -1.904 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.246 -0.823 -1.485 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -2.624 -1.604 -1.180 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.498 -2.401 -2.331 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.205 -3.598 -2.444 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.036 -4.562 -3.859 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.047 -4.021 -1.418 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.183 -3.240 -0.272 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.476 -2.040 -0.153 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.649 1.121 1.647 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 0.171 0.330 2.850 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.943 0.312 4.149 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.797 -0.951 3.350 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.121 0.936 1.201 0.00 0.00 +0.128 C BRANCH 27 28 ATOM 28 N LIG 1 3.040 1.747 2.024 0.00 0.00 -0.193 NA ATOM 29 H LIG 1 2.982 2.760 1.917 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 4.585 1.179 2.317 0.00 0.00 +0.027 S ATOM 31 O LIG 1 5.267 2.240 3.023 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 4.476 -0.153 2.865 0.00 0.00 -0.158 OA ATOM 33 C LIG 1 5.277 1.068 0.678 0.00 0.00 +0.214 C ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 34 ATOM 34 C LIG 1 -1.821 2.883 -2.257 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -0.780 2.246 -3.144 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -1.041 1.412 -3.998 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 0.483 2.648 -2.891 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 0.565 3.245 -2.108 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 10