REMARK Name = BDB062657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.891 -0.551 0.066 0.00 0.00 +0.038 C ATOM 2 C LIG 1 -0.338 -0.288 -0.160 0.00 0.00 +0.061 C ATOM 3 C LIG 1 0.392 -0.955 1.025 0.00 0.00 +0.149 C ATOM 4 N LIG 1 -0.575 -1.896 1.609 0.00 0.00 -0.301 NA ATOM 5 H LIG 1 -0.552 -2.755 1.047 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -1.889 -1.251 1.495 0.00 0.00 +0.068 C ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.140 1.133 -0.431 0.00 0.00 -0.005 A ATOM 8 C LIG 1 0.427 1.523 -1.750 0.00 0.00 +0.145 A ATOM 9 F LIG 1 0.260 0.635 -2.744 0.00 0.00 -0.204 F ATOM 10 C LIG 1 0.869 2.812 -2.050 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 1.206 3.267 -3.676 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 1.034 3.745 -1.031 0.00 0.00 +0.023 A ATOM 13 C LIG 1 0.752 3.383 0.284 0.00 0.00 +0.002 A ATOM 14 C LIG 1 0.309 2.090 0.583 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 1 15 ATOM 15 C LIG 1 -2.551 -1.532 -0.965 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -3.843 -2.045 -0.711 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -4.500 -1.685 0.402 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -4.502 -2.903 -1.588 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -3.884 -3.262 -2.775 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -4.681 -4.314 -3.876 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -2.628 -2.753 -3.086 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.973 -1.889 -2.196 0.00 0.00 +0.008 A ENDBRANCH 1 15 BRANCH 3 23 ATOM 23 C LIG 1 1.643 -1.714 0.523 0.00 0.00 +0.235 C ATOM 24 N LIG 1 2.701 -0.862 0.267 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.571 0.132 0.433 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 1.624 -2.927 0.328 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.965 -1.169 -0.279 0.00 0.00 +0.076 A ATOM 28 C LIG 1 4.814 -0.075 -0.557 0.00 0.00 +0.142 A ATOM 29 C LIG 1 6.083 -0.295 -1.100 0.00 0.00 +0.062 A ATOM 30 C LIG 1 6.509 -1.602 -1.373 0.00 0.00 +0.062 A ATOM 31 C LIG 1 5.664 -2.683 -1.100 0.00 0.00 +0.017 A ATOM 32 C LIG 1 4.395 -2.467 -0.554 0.00 0.00 +0.028 A BRANCH 28 33 ATOM 33 O LIG 1 4.289 1.163 -0.257 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 5.037 2.300 -0.672 0.00 0.00 +0.277 C ENDBRANCH 28 33 BRANCH 30 35 ATOM 35 C LIG 1 7.846 -1.888 -1.949 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.289 -2.989 -2.214 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 8.568 -0.775 -2.170 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.408 -1.115 -2.544 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 30 35 ENDBRANCH 24 27 ENDBRANCH 3 23 BRANCH 1 39 ATOM 39 C LIG 1 -2.751 0.754 0.037 0.00 0.00 +0.118 C BRANCH 39 41 ATOM 40 C LIG 1 -2.958 2.749 -1.415 0.00 0.00 +0.213 C ATOM 41 N LIG 1 -2.836 1.381 -1.276 0.00 0.00 -0.314 N ATOM 42 H LIG 1 -3.121 0.808 -2.061 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 -2.912 3.533 -0.474 0.00 0.00 -0.276 OA BRANCH 40 45 ATOM 44 C LIG 1 -3.110 4.682 -3.025 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -3.142 3.174 -2.859 0.00 0.00 +0.092 C ENDBRANCH 40 45 ENDBRANCH 39 41 ENDBRANCH 1 39 BRANCH 6 46 ATOM 46 C LIG 1 -2.171 -0.318 2.702 0.00 0.00 +0.025 C BRANCH 46 47 ATOM 47 C LIG 1 -2.220 -0.941 4.133 0.00 0.00 -0.036 C ATOM 48 C LIG 1 -3.177 -2.142 4.194 0.00 0.00 +0.010 C ATOM 49 C LIG 1 -2.750 0.148 5.094 0.00 0.00 +0.010 C ATOM 50 C LIG 1 -0.832 -1.369 4.638 0.00 0.00 +0.010 C ENDBRANCH 46 47 ENDBRANCH 6 46 TORSDOF 12