REMARK Name = BDB023467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.873 0.013 -0.969 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.116 -1.348 -0.465 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.243 -1.716 0.541 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.243 -2.747 1.191 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.277 -0.633 0.698 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.818 -0.567 1.546 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.655 0.557 1.468 0.00 0.00 -0.014 A ATOM 8 C LIG 1 1.327 1.577 0.531 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.208 1.490 -0.303 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.602 0.370 -0.207 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.946 1.060 -0.601 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.674 0.969 0.606 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.623 1.935 0.958 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.839 3.028 0.122 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -6.002 4.219 0.554 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -4.102 3.172 -1.052 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -3.154 2.204 -1.402 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -2.433 -0.173 -3.340 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -1.446 -0.030 -2.332 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 2.907 0.719 2.329 0.00 0.00 +0.101 C ATOM 21 C LIG 1 2.976 -0.206 3.558 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 2.850 2.059 2.878 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 1.946 2.185 3.218 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 4.243 0.641 1.507 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 4.763 -0.703 1.159 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 4.087 -1.306 -0.019 0.00 0.00 +0.180 C ATOM 27 C LIG 1 4.384 -0.601 -1.355 0.00 0.00 +0.229 C ATOM 28 O LIG 1 3.520 -0.522 -2.234 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 5.697 -0.157 -1.548 0.00 0.00 -0.302 N ATOM 30 C LIG 1 6.023 0.503 -2.802 0.00 0.00 +0.132 C ATOM 31 C LIG 1 6.556 0.140 -0.399 0.00 0.00 +0.123 C ATOM 32 C LIG 1 6.209 -0.663 0.868 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 33 ATOM 33 C LIG 1 -3.088 -2.288 -1.003 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -4.511 -2.020 -0.574 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -5.298 -1.310 -1.423 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -6.555 -1.018 -1.007 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -7.071 -1.409 0.220 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -8.665 -0.982 0.680 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -6.260 -2.145 1.074 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -4.961 -2.458 0.676 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 8