REMARK Name = BDB044966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.277 -1.167 -3.751 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -2.382 -0.985 -2.220 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -1.013 -1.210 -1.572 0.00 0.00 +0.223 C ATOM 4 O LIG 1 -0.130 -1.811 -2.185 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.847 -0.776 -0.250 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -1.529 0.460 0.224 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.878 0.796 -0.476 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.809 0.471 -1.969 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.752 0.453 1.738 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.243 1.497 2.529 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.459 1.516 3.909 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.188 0.493 4.509 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.456 0.516 6.209 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.701 -0.550 3.743 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.484 -0.571 2.363 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.312 2.246 -0.262 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.490 2.517 0.454 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.896 3.834 0.676 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.341 4.144 1.558 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.141 4.898 0.193 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.969 4.644 -0.518 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.557 3.328 -0.744 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.470 -1.083 0.393 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 0.604 -2.585 0.595 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -0.041 -3.273 1.773 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.453 -3.135 1.716 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.668 -0.517 -0.387 0.00 0.00 +0.207 C BRANCH 27 28 ATOM 28 S LIG 1 2.619 0.577 0.655 0.00 0.00 +0.031 S ATOM 29 O LIG 1 1.832 1.770 0.887 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 3.213 -0.161 1.744 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 N LIG 1 3.847 1.058 -0.383 0.00 0.00 -0.191 NA ATOM 32 H LIG 1 4.006 2.067 -0.352 0.00 0.00 +0.148 HD BRANCH 31 33 ATOM 33 C LIG 1 5.021 0.197 -0.548 0.00 0.00 +0.076 C ATOM 34 C LIG 1 6.087 0.471 0.510 0.00 0.00 +0.020 C ATOM 35 C LIG 1 7.431 0.219 -0.177 0.00 0.00 +0.002 C ATOM 36 C LIG 1 7.118 -0.051 -1.646 0.00 0.00 +0.002 C ATOM 37 C LIG 1 5.729 0.529 -1.856 0.00 0.00 +0.020 C ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 38 ATOM 38 C LIG 1 -3.394 -1.991 -1.632 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -3.064 -3.426 -1.945 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -3.432 -4.052 -2.925 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -2.288 -3.997 -1.007 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -2.099 -4.893 -1.357 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 11