REMARK Name = BDB009834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.947 2.197 -2.458 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.393 0.796 -2.795 0.00 0.00 +0.055 C ATOM 3 C LIG 1 0.045 0.707 -2.268 0.00 0.00 +0.223 C ATOM 4 O LIG 1 1.003 0.823 -3.033 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 0.226 0.582 -0.889 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -0.927 0.245 -0.009 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -1.965 -0.679 -0.720 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.262 -0.313 -2.186 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.524 -0.383 1.331 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.023 -1.677 1.412 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.365 -2.233 2.647 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.158 -1.506 3.814 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.593 -2.185 5.332 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.395 -0.230 3.759 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.738 0.326 2.524 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.260 -0.817 0.079 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.603 -2.054 0.649 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.767 -2.185 1.407 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.162 -3.706 2.108 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.608 -1.095 1.602 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.283 0.137 1.038 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.116 0.277 0.285 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.492 1.202 -0.347 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 1.119 2.455 0.436 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.143 3.543 0.673 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.585 2.776 1.838 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.373 0.164 0.339 0.00 0.00 +0.194 C BRANCH 27 28 ATOM 28 S LIG 1 4.122 0.483 0.223 0.00 0.00 -0.001 S ATOM 29 O LIG 1 4.492 0.680 -1.164 0.00 0.00 -0.169 OA ATOM 30 O LIG 1 4.516 1.432 1.244 0.00 0.00 -0.169 OA BRANCH 28 31 ATOM 31 C LIG 1 4.810 -1.080 0.723 0.00 0.00 +0.091 A ATOM 32 C LIG 1 4.928 -1.364 2.082 0.00 0.00 +0.046 A ATOM 33 C LIG 1 5.452 -2.594 2.428 0.00 0.00 +0.112 A ATOM 34 N LIG 1 5.852 -3.517 1.523 0.00 0.00 -0.263 NA ATOM 35 C LIG 1 5.749 -3.193 0.214 0.00 0.00 +0.112 A ATOM 36 C LIG 1 5.237 -1.992 -0.239 0.00 0.00 +0.046 A ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 37 ATOM 37 C LIG 1 -1.343 0.648 -4.341 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -2.690 0.708 -5.010 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -3.532 -0.174 -5.014 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -2.924 1.887 -5.615 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -3.814 1.784 -6.016 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 10