REMARK Name = BDB009871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.449 -0.079 -0.783 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.748 0.485 -0.088 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.375 -0.551 0.901 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.421 -1.993 0.359 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.916 -2.187 -1.079 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.016 -1.827 -2.103 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.327 -1.345 -1.383 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.144 -1.762 -2.211 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.625 1.873 0.552 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.110 2.073 1.845 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.066 3.348 2.418 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.551 4.443 1.711 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.495 6.012 2.412 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.088 4.271 0.440 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.132 2.995 -0.130 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.748 -0.152 1.446 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.952 -0.124 2.837 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.192 0.238 3.364 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.419 0.273 5.070 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.248 0.569 2.521 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.063 0.536 1.140 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.823 0.175 0.606 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.636 0.723 -1.214 0.00 0.00 +0.100 C BRANCH 23 25 ATOM 24 C LIG 1 0.400 1.295 -3.422 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.284 1.791 -2.285 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.559 1.266 -0.087 0.00 0.00 +0.148 C ATOM 27 C LIG 1 3.808 1.970 -0.642 0.00 0.00 +0.033 C BRANCH 26 28 ATOM 28 S LIG 1 3.068 -0.008 1.106 0.00 0.00 -0.027 S ATOM 29 O LIG 1 4.105 0.580 1.940 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 1.882 -0.540 1.751 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 3.833 -1.316 0.155 0.00 0.00 +0.163 C ATOM 32 C LIG 1 4.410 -2.391 1.057 0.00 0.00 +0.028 C ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -0.582 -3.691 -1.324 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 0.676 -4.196 -0.640 0.00 0.00 +0.306 C ATOM 35 O LIG 1 1.262 -3.638 0.273 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 1.081 -5.394 -1.123 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 0.539 -5.727 -1.863 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10