REMARK Name = BDB045316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.598 0.212 0.923 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.807 -1.245 1.119 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -0.617 -1.916 1.868 0.00 0.00 +0.045 C ATOM 4 C LIG 1 0.765 -1.326 1.530 0.00 0.00 +0.026 C ATOM 5 C LIG 1 0.808 -0.296 0.390 0.00 0.00 +0.053 C ATOM 6 C LIG 1 0.700 -0.929 -1.010 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.348 0.704 0.543 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.185 1.887 0.233 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -3.115 -1.598 1.840 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -4.099 -2.348 1.172 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -5.294 -2.687 1.810 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -5.518 -2.281 3.122 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -6.989 -2.701 3.909 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -4.558 -1.535 3.802 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.364 -1.194 3.164 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -0.640 -3.440 1.751 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -0.959 -4.218 2.878 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -1.008 -5.609 2.789 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.405 -6.540 4.182 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.741 -6.250 1.584 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.422 -5.493 0.459 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.374 -4.099 0.541 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.779 1.105 0.702 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -2.780 2.168 1.792 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -3.734 3.340 1.759 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -2.254 3.578 1.642 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.867 1.605 -0.751 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -4.398 1.082 -1.509 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -5.486 1.708 -0.781 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -4.342 -0.366 -1.626 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -4.326 3.311 -3.156 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -4.388 1.779 -3.204 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -3.196 1.232 -4.000 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -5.694 1.351 -3.896 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 2.124 0.535 0.473 0.00 0.00 +0.111 C BRANCH 35 36 ATOM 36 C LIG 1 3.435 -0.226 0.377 0.00 0.00 +0.214 C ATOM 37 N LIG 1 4.528 0.604 0.539 0.00 0.00 -0.312 N ATOM 38 H LIG 1 4.370 1.603 0.492 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 3.527 -1.429 0.177 0.00 0.00 -0.276 OA BRANCH 37 40 ATOM 40 C LIG 1 5.894 0.119 0.382 0.00 0.00 +0.073 C ATOM 41 C LIG 1 6.874 1.045 1.118 0.00 0.00 +0.023 C ATOM 42 C LIG 1 7.345 2.192 0.229 0.00 0.00 +0.016 C ATOM 43 C LIG 1 8.089 1.691 -1.021 0.00 0.00 +0.098 C ATOM 44 C LIG 1 7.703 0.253 -1.406 0.00 0.00 +0.016 C ATOM 45 C LIG 1 6.235 -0.041 -1.111 0.00 0.00 +0.023 C BRANCH 43 46 ATOM 46 C LIG 1 7.872 2.654 -2.174 0.00 0.00 +0.308 C ATOM 47 O LIG 1 7.404 2.405 -3.272 0.00 0.00 -0.251 OA BRANCH 46 48 ATOM 48 O LIG 1 8.292 3.902 -1.885 0.00 0.00 -0.480 OA ATOM 49 H LIG 1 8.123 4.405 -2.709 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12