REMARK Name = BDB013361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.058 3.298 1.004 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -2.357 2.620 -0.198 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.966 2.204 0.302 0.00 0.00 +0.223 C ATOM 4 O LIG 1 -0.013 2.978 0.173 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.873 1.013 1.005 0.00 0.00 -0.289 N ATOM 6 C LIG 1 -1.718 -0.155 0.647 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -3.180 0.265 0.316 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -3.191 1.423 -0.694 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.072 -1.047 -0.415 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.002 -2.435 -0.182 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.415 -3.295 -1.115 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.109 -2.780 -2.295 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.827 -3.838 -3.446 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.045 -1.415 -2.551 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.547 -0.555 -1.620 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -4.091 -0.904 -0.035 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.696 -1.633 1.005 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.516 -2.728 0.724 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.239 -3.602 2.017 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.745 -3.119 -0.590 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.149 -2.410 -1.631 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.329 -1.313 -1.357 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.260 0.841 1.960 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 -0.301 0.387 3.297 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.588 0.049 4.471 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -0.217 -1.034 3.806 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.447 0.006 1.419 0.00 0.00 +0.128 C BRANCH 27 28 ATOM 28 N LIG 1 2.048 0.643 0.229 0.00 0.00 -0.192 NA ATOM 29 H LIG 1 1.390 0.983 -0.474 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 3.343 -0.159 -0.504 0.00 0.00 +0.035 S ATOM 31 O LIG 1 3.277 0.248 -1.892 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 3.267 -1.548 -0.112 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 4.730 0.658 0.277 0.00 0.00 +0.240 C BRANCH 33 34 ATOM 34 C LIG 1 5.999 0.004 -0.181 0.00 0.00 +0.064 A ATOM 35 N LIG 1 6.715 -0.652 0.768 0.00 0.00 -0.258 NA ATOM 36 C LIG 1 7.874 -1.236 0.389 0.00 0.00 +0.111 A ATOM 37 C LIG 1 8.377 -1.182 -0.898 0.00 0.00 +0.020 A ATOM 38 C LIG 1 7.651 -0.486 -1.855 0.00 0.00 +0.003 A ATOM 39 C LIG 1 6.451 0.121 -1.495 0.00 0.00 +0.025 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 40 ATOM 40 C LIG 1 -2.219 3.695 -1.303 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 C LIG 1 -1.456 3.225 -2.518 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -1.998 2.804 -3.529 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -0.115 3.272 -2.381 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 0.186 3.541 -1.479 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 12