REMARK Name = BDB028897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.522 0.951 0.053 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -3.227 0.893 -1.341 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -2.061 1.598 -1.553 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -1.395 1.779 -2.718 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 -1.977 1.203 -3.728 0.00 0.00 +0.204 A ATOM 6 N LIG 1 -3.149 0.462 -3.679 0.00 0.00 -0.302 N ATOM 7 C LIG 1 -3.687 -0.127 -4.887 0.00 0.00 +0.153 C ATOM 8 N LIG 1 -1.642 2.100 -0.352 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -3.860 0.269 -2.488 0.00 0.00 +0.263 A ATOM 10 O LIG 1 -4.921 -0.347 -2.425 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -2.522 1.719 0.629 0.00 0.00 +0.097 A ENDROOT BRANCH 1 16 ATOM 12 C LIG 1 -5.212 -1.469 4.114 0.00 0.00 +0.050 C ATOM 13 C LIG 1 -5.467 -0.807 2.791 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -4.410 -0.253 2.056 0.00 0.00 +0.138 A ATOM 15 F LIG 1 -3.166 -0.341 2.556 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -4.620 0.377 0.819 0.00 0.00 +0.021 A ATOM 17 C LIG 1 -5.923 0.439 0.312 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -6.988 -0.158 0.999 0.00 0.00 +0.079 A ATOM 19 C LIG 1 -6.758 -0.753 2.250 0.00 0.00 +0.135 A BRANCH 18 20 ATOM 20 C LIG 1 -8.351 -0.172 0.410 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -9.335 -0.347 1.122 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -8.465 -0.048 -0.947 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -9.386 -0.214 -1.333 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.677 -0.225 -1.561 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 19 25 ATOM 25 O LIG 1 -7.772 -1.313 2.986 0.00 0.00 -0.506 OA ATOM 26 H LIG 1 -8.628 -1.096 2.550 0.00 0.00 +0.292 HD ENDBRANCH 19 25 ENDBRANCH 1 16 BRANCH 8 27 ATOM 27 C LIG 1 -0.472 2.938 -0.156 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 0.797 2.127 0.013 0.00 0.00 +0.237 C ATOM 29 N LIG 1 1.183 1.441 -1.127 0.00 0.00 -0.283 N ATOM 30 H LIG 1 0.568 1.524 -1.940 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 1.415 2.159 1.076 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 2.320 0.609 -1.301 0.00 0.00 +0.057 A ATOM 33 C LIG 1 2.563 0.050 -2.557 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 1.544 0.339 -3.916 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 3.671 -0.763 -2.706 0.00 0.00 +0.134 A ATOM 36 N LIG 1 4.539 -1.048 -1.710 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 4.329 -0.508 -0.490 0.00 0.00 +0.123 A ATOM 38 C LIG 1 3.215 0.308 -0.267 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 5.218 -0.820 0.520 0.00 0.00 -0.310 N ATOM 40 C LIG 1 5.468 0.078 1.656 0.00 0.00 +0.137 C ATOM 41 C LIG 1 6.981 0.279 1.915 0.00 0.00 +0.133 C ATOM 42 C LIG 1 7.625 1.200 0.881 0.00 0.00 +0.039 C ATOM 43 O LIG 1 7.758 -0.928 1.988 0.00 0.00 -0.371 OA ATOM 44 C LIG 1 7.082 -2.098 1.498 0.00 0.00 +0.133 C ATOM 45 C LIG 1 8.141 -3.161 1.240 0.00 0.00 +0.039 C ATOM 46 C LIG 1 6.265 -1.807 0.224 0.00 0.00 +0.137 C ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 7