REMARK Name = BDB009701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.195 -0.085 -0.217 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.051 0.466 0.370 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.668 -0.472 1.463 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.666 -1.971 1.120 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.669 -2.400 0.030 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.399 -2.405 -1.330 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.513 -1.430 -0.060 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.678 -1.820 -0.100 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.854 1.849 1.010 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.649 2.933 0.599 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.525 4.183 1.209 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.613 4.360 2.246 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.459 5.899 2.997 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.172 3.296 2.682 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.049 2.046 2.071 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.068 -0.041 1.902 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.301 0.328 3.238 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.573 0.737 3.644 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.840 1.192 5.283 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.626 0.783 2.734 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.408 0.416 1.406 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.138 0.008 0.992 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.101 0.684 -1.133 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 -0.483 0.949 -3.126 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.399 1.656 -2.105 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.272 1.346 -0.369 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 3.325 1.945 -1.212 0.00 0.00 -0.192 NA ATOM 28 H LIG 1 3.910 2.646 -0.755 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 4.236 1.010 -2.271 0.00 0.00 +0.032 S ATOM 30 O LIG 1 5.367 1.843 -2.619 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 3.353 0.485 -3.288 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 4.923 -0.371 -1.317 0.00 0.00 +0.148 C ATOM 33 C LIG 1 5.740 -1.323 -2.154 0.00 0.00 +0.029 C ATOM 34 C LIG 1 4.388 -1.738 -1.645 0.00 0.00 +0.029 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -0.157 -3.821 0.383 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 0.739 -4.466 -0.647 0.00 0.00 +0.306 C ATOM 37 O LIG 1 0.494 -4.613 -1.833 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 1.866 -4.972 -0.111 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 2.348 -5.336 -0.882 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11