REMARK Name = BDB029035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.756 -0.480 2.134 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.210 -1.603 1.495 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.314 -1.256 0.756 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.000 -2.289 0.017 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.388 -3.550 0.126 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -2.246 -3.769 0.932 0.00 0.00 +0.219 A ATOM 7 C LIG 1 -4.023 -4.645 -0.597 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -5.032 -2.075 -0.610 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.527 0.138 0.919 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.639 -2.820 1.605 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -2.550 0.590 1.791 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.518 1.011 0.319 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -4.623 1.116 -1.074 0.00 0.00 +0.140 A ATOM 14 F LIG 1 -3.779 0.418 -1.854 0.00 0.00 -0.204 F ATOM 15 C LIG 1 -5.580 1.937 -1.684 0.00 0.00 +0.056 A ATOM 16 C LIG 1 -6.470 2.634 -0.854 0.00 0.00 +0.137 A ATOM 17 C LIG 1 -6.364 2.568 0.551 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -5.389 1.746 1.131 0.00 0.00 +0.028 A BRANCH 17 19 ATOM 19 C LIG 1 -7.307 3.348 1.397 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -8.353 3.781 0.924 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.958 3.608 2.691 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.007 3.535 3.023 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.566 4.247 3.192 0.00 0.00 +0.145 HD ENDBRANCH 17 19 BRANCH 16 24 ATOM 24 O LIG 1 -7.451 3.376 -1.467 0.00 0.00 -0.506 OA ATOM 25 H LIG 1 -8.076 3.702 -0.779 0.00 0.00 +0.292 HD ENDBRANCH 16 24 BRANCH 15 26 ATOM 26 C LIG 1 -5.696 1.994 -3.185 0.00 0.00 +0.197 C BRANCH 26 27 ATOM 27 O LIG 1 -4.427 2.019 -3.836 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -3.906 1.279 -3.474 0.00 0.00 +0.210 HD ENDBRANCH 26 27 ENDBRANCH 15 26 ENDBRANCH 9 12 BRANCH 6 29 ATOM 29 C LIG 1 -1.701 -5.210 1.021 0.00 0.00 +0.451 C ATOM 30 F LIG 1 -0.635 -5.327 1.860 0.00 0.00 -0.163 F ATOM 31 F LIG 1 -1.291 -5.684 -0.188 0.00 0.00 -0.163 F ATOM 32 F LIG 1 -2.641 -6.084 1.476 0.00 0.00 -0.163 F ENDBRANCH 6 29 BRANCH 1 33 ATOM 33 C LIG 1 -0.623 -0.427 3.041 0.00 0.00 +0.219 C BRANCH 33 36 ATOM 34 N LIG 1 1.057 -1.074 1.408 0.00 0.00 -0.283 N ATOM 35 H LIG 1 0.444 -1.885 1.312 0.00 0.00 +0.155 HD ATOM 36 C LIG 1 0.670 -0.106 2.318 0.00 0.00 +0.237 C ATOM 37 O LIG 1 1.293 0.919 2.590 0.00 0.00 -0.274 OA BRANCH 34 43 ATOM 38 C LIG 1 4.235 -0.091 -0.329 0.00 0.00 +0.123 A ATOM 39 N LIG 1 4.417 -1.151 -1.144 0.00 0.00 -0.239 NA ATOM 40 C LIG 1 3.511 -2.154 -1.110 0.00 0.00 +0.134 A ATOM 41 C LIG 1 2.399 -2.162 -0.288 0.00 0.00 +0.080 A ATOM 42 CL LIG 1 1.313 -3.499 -0.347 0.00 0.00 -0.080 Cl ATOM 43 C LIG 1 2.194 -1.072 0.560 0.00 0.00 +0.057 A ATOM 44 C LIG 1 3.122 -0.028 0.519 0.00 0.00 +0.068 A BRANCH 38 47 ATOM 45 C LIG 1 5.403 1.472 -2.772 0.00 0.00 +0.029 C ATOM 46 C LIG 1 6.103 0.971 -1.505 0.00 0.00 +0.086 C ATOM 47 N LIG 1 5.142 0.977 -0.367 0.00 0.00 -0.310 N ATOM 48 C LIG 1 5.734 1.339 0.942 0.00 0.00 +0.122 C ATOM 49 C LIG 1 7.212 0.895 1.022 0.00 0.00 +0.103 C ATOM 50 N LIG 1 8.081 1.554 0.022 0.00 0.00 -0.302 NA ATOM 51 C LIG 1 9.240 0.715 -0.276 0.00 0.00 +0.105 C ATOM 52 C LIG 1 7.320 1.895 -1.201 0.00 0.00 +0.106 C ENDBRANCH 38 47 ENDBRANCH 34 43 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 10