REMARK Name = BDB022197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.245 0.716 0.399 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -0.837 1.990 0.501 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.213 1.985 0.411 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -2.664 1.102 0.597 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -0.160 2.998 0.684 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 1.229 0.655 0.562 0.00 0.00 +0.080 C ATOM 7 C LIG 1 1.957 0.975 -0.753 0.00 0.00 +0.038 C ATOM 8 C LIG 1 3.429 0.589 -0.641 0.00 0.00 +0.086 C ATOM 9 N LIG 1 3.618 -0.861 -0.469 0.00 0.00 -0.298 NA ATOM 10 C LIG 1 2.515 -1.526 0.235 0.00 0.00 +0.086 C ATOM 11 C LIG 1 1.760 -0.634 1.217 0.00 0.00 +0.038 C BRANCH 9 12 ATOM 12 C LIG 1 4.925 -1.176 0.132 0.00 0.00 +0.121 C BRANCH 12 13 ATOM 13 C LIG 1 6.095 -0.765 -0.724 0.00 0.00 -0.015 A ATOM 14 C LIG 1 6.283 -1.313 -1.990 0.00 0.00 +0.115 A ATOM 15 N LIG 1 7.318 -1.008 -2.807 0.00 0.00 -0.263 NA ATOM 16 C LIG 1 8.208 -0.106 -2.343 0.00 0.00 +0.111 A ATOM 17 C LIG 1 8.114 0.501 -1.101 0.00 0.00 +0.020 A ATOM 18 C LIG 1 7.041 0.165 -0.280 0.00 0.00 +0.008 A ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 1 6 BRANCH 3 19 ATOM 19 C LIG 1 -3.072 3.102 0.373 0.00 0.00 +0.035 A ATOM 20 C LIG 1 -2.640 4.408 0.135 0.00 0.00 +0.035 A ATOM 21 C LIG 1 -3.555 5.476 0.098 0.00 0.00 +0.057 A ATOM 22 C LIG 1 -4.914 5.217 0.317 0.00 0.00 +0.012 A ATOM 23 C LIG 1 -5.353 3.916 0.543 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.437 2.864 0.564 0.00 0.00 +0.023 A BRANCH 21 25 ATOM 25 C LIG 1 -3.066 6.882 -0.148 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -2.071 6.948 -1.075 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -2.575 7.469 0.977 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -4.045 7.714 -0.606 0.00 0.00 -0.166 F ENDBRANCH 21 25 ENDBRANCH 3 19 BRANCH 1 29 ATOM 29 C LIG 1 -0.916 -0.393 -0.286 0.00 0.00 +0.145 C BRANCH 29 35 ATOM 30 C LIG 1 -3.192 -3.258 0.765 0.00 0.00 +0.163 A ATOM 31 C LIG 1 -3.362 -3.010 2.131 0.00 0.00 +0.177 A ATOM 32 C LIG 1 -2.719 -1.937 2.741 0.00 0.00 +0.086 A ATOM 33 CL LIG 1 -2.896 -1.618 4.425 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -1.910 -1.090 1.980 0.00 0.00 +0.029 A ATOM 35 C LIG 1 -1.745 -1.301 0.601 0.00 0.00 -0.025 A ATOM 36 C LIG 1 -2.395 -2.398 0.005 0.00 0.00 +0.054 A BRANCH 31 37 ATOM 37 O LIG 1 -4.168 -3.847 2.861 0.00 0.00 -0.502 OA ATOM 38 H LIG 1 -4.507 -4.506 2.228 0.00 0.00 +0.292 HD ENDBRANCH 31 37 BRANCH 30 39 ATOM 39 O LIG 1 -3.873 -4.346 0.283 0.00 0.00 -0.489 OA BRANCH 39 41 ATOM 40 C LIG 1 -4.097 -6.226 -1.167 0.00 0.00 +0.048 C ATOM 41 C LIG 1 -3.399 -4.894 -0.951 0.00 0.00 +0.226 C ENDBRANCH 39 41 ENDBRANCH 30 39 ENDBRANCH 29 35 ENDBRANCH 1 29 TORSDOF 10