REMARK Name = BDB043544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.120 0.010 -0.519 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.410 -1.308 -0.437 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.122 -1.293 -0.737 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.488 -0.225 -1.765 0.00 0.00 +0.026 C ATOM 5 C LIG 1 0.946 1.156 -1.371 0.00 0.00 +0.050 C ATOM 6 C LIG 1 1.335 2.153 -2.486 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.581 1.040 -1.315 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -1.291 1.843 -1.922 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.640 -2.051 0.883 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.182 -1.531 2.107 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.374 -2.232 3.301 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.014 -3.467 3.282 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.258 -4.325 4.751 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.456 -4.012 2.079 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.264 -3.311 0.885 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 1.633 -2.666 -1.181 0.00 0.00 -0.041 A ATOM 17 C LIG 1 2.484 -3.396 -0.332 0.00 0.00 +0.024 A ATOM 18 C LIG 1 2.942 -4.658 -0.709 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 3.979 -5.542 0.342 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 2.565 -5.212 -1.931 0.00 0.00 +0.020 A ATOM 21 C LIG 1 1.721 -4.500 -2.782 0.00 0.00 +0.002 A ATOM 22 C LIG 1 1.256 -3.237 -2.410 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.609 0.057 -0.382 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -3.276 -1.052 -1.175 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -3.212 -1.072 -2.684 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -4.512 -0.765 -1.995 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -3.130 0.097 1.055 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -3.250 1.742 1.752 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -2.093 2.513 1.332 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -3.465 1.527 3.176 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -5.924 1.544 0.955 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -4.781 2.559 1.102 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -4.524 3.265 -0.237 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -5.209 3.634 2.118 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 1.416 1.704 0.003 0.00 0.00 +0.071 C BRANCH 35 36 ATOM 36 C LIG 1 2.913 1.766 0.195 0.00 0.00 +0.042 A ATOM 37 N LIG 1 3.537 0.609 0.523 0.00 0.00 -0.260 NA ATOM 38 C LIG 1 4.877 0.642 0.688 0.00 0.00 +0.115 A ATOM 39 C LIG 1 5.654 1.783 0.526 0.00 0.00 -0.019 A ATOM 40 C LIG 1 4.987 2.967 0.208 0.00 0.00 +0.007 A ATOM 41 C LIG 1 3.605 2.961 0.037 0.00 0.00 +0.023 A BRANCH 39 42 ATOM 42 C LIG 1 7.147 1.736 0.713 0.00 0.00 +0.157 C BRANCH 42 43 ATOM 43 C LIG 1 7.587 1.911 2.146 0.00 0.00 +0.309 C ATOM 44 O LIG 1 6.889 2.030 3.155 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 8.936 1.895 2.254 0.00 0.00 -0.480 OA ATOM 46 H LIG 1 9.086 1.947 3.229 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12