REMARK Name = BDB031946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.576 0.729 -0.096 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -2.290 0.596 -1.463 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.968 0.512 -1.908 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.093 0.556 -1.002 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.180 0.682 0.359 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.503 0.768 0.807 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -4.690 -0.589 0.391 0.00 0.00 +0.132 C ATOM 8 C LIG 1 -4.012 0.798 0.418 0.00 0.00 +0.117 C ATOM 9 N LIG 1 -4.738 1.779 -0.410 0.00 0.00 -0.335 N ATOM 10 H LIG 1 -4.258 2.679 -0.422 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -6.098 1.901 -0.091 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -6.843 0.816 0.383 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -8.215 0.919 0.590 0.00 0.00 +0.054 A ATOM 14 C LIG 1 -8.880 2.116 0.329 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -8.152 3.187 -0.169 0.00 0.00 +0.126 A ATOM 16 F LIG 1 -8.778 4.335 -0.453 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -8.950 -0.269 1.045 0.00 0.00 +0.273 A ATOM 18 O LIG 1 -10.152 -0.222 1.272 0.00 0.00 -0.266 OA ATOM 19 N LIG 1 -8.211 -1.420 1.176 0.00 0.00 -0.242 N ATOM 20 H LIG 1 -8.701 -2.252 1.494 0.00 0.00 +0.192 HD ATOM 21 N LIG 1 -6.869 -1.544 0.973 0.00 0.00 -0.174 NA ATOM 22 C LIG 1 -6.780 3.083 -0.399 0.00 0.00 +0.062 A ATOM 23 C LIG 1 -6.195 -0.482 0.630 0.00 0.00 +0.084 A BRANCH 7 26 ATOM 24 C LIG 1 -4.152 -3.659 0.153 0.00 0.00 +0.174 C ATOM 25 N LIG 1 -3.878 -2.825 1.294 0.00 0.00 -0.251 N ATOM 26 C LIG 1 -4.100 -1.481 1.448 0.00 0.00 +0.138 A ATOM 27 N LIG 1 -3.701 -1.123 2.655 0.00 0.00 -0.219 NA ATOM 28 C LIG 1 -3.236 -2.288 3.193 0.00 0.00 +0.245 A ATOM 29 N LIG 1 -3.302 -3.350 2.391 0.00 0.00 -0.158 NA ENDBRANCH 7 26 ENDBRANCH 1 8 BRANCH 4 30 ATOM 30 O LIG 1 1.333 0.459 -1.569 0.00 0.00 -0.489 OA BRANCH 30 31 ATOM 31 C LIG 1 2.460 0.565 -0.688 0.00 0.00 +0.273 C BRANCH 31 32 ATOM 32 C LIG 1 3.741 0.467 -1.535 0.00 0.00 +0.173 C ATOM 33 C LIG 1 3.891 1.649 -2.491 0.00 0.00 +0.055 C BRANCH 32 34 ATOM 34 C LIG 1 4.961 0.413 -0.589 0.00 0.00 +0.252 C ATOM 35 N LIG 1 6.017 -0.275 -1.166 0.00 0.00 -0.283 N ATOM 36 H LIG 1 5.762 -0.760 -2.025 0.00 0.00 +0.155 HD ATOM 37 O LIG 1 4.964 0.967 0.505 0.00 0.00 -0.272 OA BRANCH 35 38 ATOM 38 C LIG 1 7.308 -0.482 -0.654 0.00 0.00 +0.034 A ATOM 39 C LIG 1 7.779 0.096 0.527 0.00 0.00 +0.037 A ATOM 40 C LIG 1 9.090 -0.148 0.988 0.00 0.00 +0.074 A ATOM 41 C LIG 1 9.932 -0.988 0.239 0.00 0.00 +0.064 A ATOM 42 C LIG 1 9.461 -1.564 -0.947 0.00 0.00 +0.021 A ATOM 43 C LIG 1 8.160 -1.310 -1.388 0.00 0.00 +0.024 A BRANCH 40 44 ATOM 44 C LIG 1 9.573 0.489 2.268 0.00 0.00 +0.419 C ATOM 45 F LIG 1 9.936 -0.432 3.200 0.00 0.00 -0.166 F ATOM 46 F LIG 1 8.642 1.278 2.872 0.00 0.00 -0.166 F ATOM 47 F LIG 1 10.658 1.286 2.072 0.00 0.00 -0.166 F ENDBRANCH 40 44 BRANCH 41 48 ATOM 48 C LIG 1 11.277 -1.276 0.656 0.00 0.00 +0.100 C ATOM 49 N LIG 1 12.364 -1.515 0.981 0.00 0.00 -0.191 NA ENDBRANCH 41 48 ENDBRANCH 35 38 ENDBRANCH 32 34 BRANCH 32 50 ATOM 50 O LIG 1 3.708 -0.728 -2.341 0.00 0.00 -0.376 OA ATOM 51 H LIG 1 2.762 -0.892 -2.532 0.00 0.00 +0.211 HD ENDBRANCH 32 50 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 10