REMARK Name = BDB031472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.817 0.946 -0.088 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -3.077 -0.360 0.507 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.986 -1.201 0.443 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.885 -2.339 0.858 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.913 -0.469 -0.239 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.371 -0.895 -0.534 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.234 -0.004 -1.195 0.00 0.00 -0.015 A ATOM 8 C LIG 1 0.747 1.293 -1.518 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.556 1.701 -1.207 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.385 0.800 -0.562 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.932 2.071 0.960 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.723 3.211 0.724 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.820 4.233 1.673 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.124 4.132 2.874 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.241 5.391 4.040 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.333 3.017 3.135 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.238 1.995 2.186 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -3.623 0.375 -2.313 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -3.734 1.187 -1.155 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 2.684 -0.371 -1.546 0.00 0.00 +0.091 C ATOM 21 C LIG 1 2.946 -1.886 -1.594 0.00 0.00 +0.047 C BRANCH 20 22 ATOM 22 C LIG 1 3.692 0.393 -0.624 0.00 0.00 +0.028 C ATOM 23 C LIG 1 3.476 0.116 0.879 0.00 0.00 +0.025 C ATOM 24 C LIG 1 4.708 0.478 1.700 0.00 0.00 +0.108 C ATOM 25 N LIG 1 5.867 -0.315 1.297 0.00 0.00 -0.302 N ATOM 26 C LIG 1 6.829 -0.611 2.252 0.00 0.00 +0.212 C ATOM 27 O LIG 1 6.778 -0.182 3.405 0.00 0.00 -0.276 OA ATOM 28 C LIG 1 7.972 -1.496 1.823 0.00 0.00 +0.109 C ATOM 29 C LIG 1 5.940 -0.735 -0.101 0.00 0.00 +0.108 C ATOM 30 C LIG 1 5.175 0.203 -1.030 0.00 0.00 +0.025 C ENDBRANCH 20 22 BRANCH 20 31 ATOM 31 O LIG 1 2.915 0.084 -2.893 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 2.142 -0.178 -3.423 0.00 0.00 +0.211 HD ENDBRANCH 20 31 ENDBRANCH 7 20 BRANCH 2 33 ATOM 33 C LIG 1 -4.346 -0.718 1.121 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -5.297 -1.424 0.178 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -6.332 -0.701 -0.324 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -7.174 -1.329 -1.181 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -7.035 -2.651 -1.569 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -8.139 -3.371 -2.666 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -5.974 -3.380 -1.050 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -5.092 -2.761 -0.165 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7