REMARK Name = BDB023568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.812 -1.010 -1.291 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -1.744 -0.533 -0.274 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.117 0.221 0.699 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.581 0.628 1.748 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.272 0.410 0.271 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.279 1.138 0.882 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.559 1.146 0.292 0.00 0.00 -0.008 A ATOM 8 C LIG 1 2.750 0.398 -0.900 0.00 0.00 +0.045 A ATOM 9 C LIG 1 1.708 -0.329 -1.482 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.939 -1.040 -2.592 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.465 -0.322 -0.894 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -1.251 -0.598 -2.705 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.103 -1.477 -3.796 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.474 -1.094 -5.089 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.992 0.178 -5.313 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.448 0.650 -6.903 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.138 1.071 -4.256 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.765 0.688 -2.965 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -0.124 -3.019 -0.084 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -0.756 -2.441 -1.215 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 3.716 1.922 0.931 0.00 0.00 +0.116 C ATOM 22 C LIG 1 4.392 2.872 -0.065 0.00 0.00 +0.052 C BRANCH 21 23 ATOM 23 C LIG 1 4.624 0.861 1.488 0.00 0.00 +0.025 A ATOM 24 C LIG 1 5.868 0.436 1.051 0.00 0.00 +0.114 A ATOM 25 N LIG 1 6.270 -0.548 1.907 0.00 0.00 -0.274 N ATOM 26 C LIG 1 7.500 -1.300 1.854 0.00 0.00 +0.172 C ATOM 27 N LIG 1 5.386 -0.794 2.886 0.00 0.00 -0.180 NA ATOM 28 C LIG 1 4.390 0.056 2.634 0.00 0.00 +0.141 A ENDBRANCH 21 23 BRANCH 21 29 ATOM 29 O LIG 1 3.223 2.744 1.994 0.00 0.00 -0.379 OA ATOM 30 H LIG 1 4.004 3.071 2.473 0.00 0.00 +0.211 HD ENDBRANCH 21 29 ENDBRANCH 7 21 BRANCH 2 31 ATOM 31 C LIG 1 -3.070 -1.114 -0.105 0.00 0.00 +0.168 C BRANCH 31 32 ATOM 32 C LIG 1 -4.127 -0.066 0.190 0.00 0.00 +0.083 A ATOM 33 C LIG 1 -4.959 -0.058 1.313 0.00 0.00 +0.112 A ATOM 34 C LIG 1 -5.888 0.983 1.474 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -5.960 1.990 0.523 0.00 0.00 +0.061 A ATOM 36 CL LIG 1 -7.078 3.279 0.692 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -5.114 1.920 -0.565 0.00 0.00 +0.131 A ATOM 38 N LIG 1 -4.215 0.925 -0.751 0.00 0.00 -0.255 NA BRANCH 33 39 ATOM 39 S LIG 1 -4.968 -1.359 2.515 0.00 0.00 -0.004 S ATOM 40 O LIG 1 -4.849 -2.615 1.799 0.00 0.00 -0.170 OA ATOM 41 O LIG 1 -6.112 -1.135 3.381 0.00 0.00 -0.170 OA ATOM 42 C LIG 1 -3.517 -1.112 3.500 0.00 0.00 +0.200 C ENDBRANCH 33 39 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 8