REMARK Name = BDB023768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.486 -0.421 1.888 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.130 -1.054 0.857 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.043 -0.167 0.318 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.845 -0.594 -0.814 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.597 -1.916 -1.142 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.205 -2.608 -2.244 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -3.909 -4.069 -1.950 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.585 -4.042 -1.192 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -2.624 -2.700 -0.522 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -4.628 0.136 -1.411 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -2.950 1.047 1.047 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -1.857 -2.326 0.459 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -1.976 0.859 2.014 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -3.694 2.281 0.896 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -3.054 3.473 0.549 0.00 0.00 +0.153 A ATOM 16 F LIG 1 -1.724 3.492 0.364 0.00 0.00 -0.203 F ATOM 17 C LIG 1 -3.792 4.644 0.379 0.00 0.00 +0.119 A ATOM 18 CL LIG 1 -2.987 6.112 -0.059 0.00 0.00 -0.077 Cl ATOM 19 C LIG 1 -5.184 4.641 0.562 0.00 0.00 +0.150 A ATOM 20 C LIG 1 -5.842 3.454 0.920 0.00 0.00 +0.080 A ATOM 21 C LIG 1 -5.084 2.279 1.080 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -7.313 3.337 1.155 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -7.820 2.295 1.552 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -8.085 4.434 0.923 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -7.674 5.318 0.637 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -9.077 4.379 1.107 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -5.889 5.810 0.388 0.00 0.00 -0.504 OA ATOM 28 H LIG 1 -5.248 6.505 0.135 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -0.459 -1.017 2.725 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 1.101 -1.363 0.880 0.00 0.00 -0.283 N ATOM 31 H LIG 1 0.266 -1.725 0.417 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.936 -0.845 2.153 0.00 0.00 +0.237 C ATOM 33 O LIG 1 1.816 -0.309 2.825 0.00 0.00 -0.274 OA BRANCH 30 39 ATOM 34 C LIG 1 4.662 -0.998 -0.241 0.00 0.00 +0.123 A ATOM 35 N LIG 1 4.557 -1.298 -1.549 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 3.340 -1.641 -2.029 0.00 0.00 +0.134 A ATOM 37 C LIG 1 2.187 -1.684 -1.264 0.00 0.00 +0.080 A ATOM 38 CL LIG 1 0.697 -2.119 -2.013 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 2.277 -1.344 0.086 0.00 0.00 +0.057 A ATOM 40 C LIG 1 3.535 -1.009 0.591 0.00 0.00 +0.068 A BRANCH 34 43 ATOM 41 C LIG 1 7.151 -2.411 -1.067 0.00 0.00 +0.030 C ATOM 42 C LIG 1 7.155 -1.034 -0.404 0.00 0.00 +0.097 C ATOM 43 N LIG 1 5.906 -0.650 0.313 0.00 0.00 -0.308 N ATOM 44 C LIG 1 5.887 0.791 0.698 0.00 0.00 +0.135 C ATOM 45 C LIG 1 7.290 1.413 0.641 0.00 0.00 +0.179 C ATOM 46 O LIG 1 7.888 1.332 -0.664 0.00 0.00 -0.376 OA ATOM 47 C LIG 1 7.592 0.097 -1.355 0.00 0.00 +0.182 C ENDBRANCH 34 43 ENDBRANCH 30 39 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 7