REMARK Name = BDB029125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.702 0.459 -3.901 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -4.032 -0.212 -2.807 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -4.528 -0.008 -1.514 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -5.502 0.696 -1.259 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -3.773 -0.717 -0.497 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.853 -0.801 0.922 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -2.823 -1.637 1.324 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -2.125 -2.032 0.208 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.704 -1.486 -0.904 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -2.248 -1.670 -2.162 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.933 -1.024 -3.056 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.780 -0.182 1.855 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.335 0.455 3.019 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.027 0.507 3.315 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.243 1.065 3.879 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -4.807 1.685 4.987 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.607 1.065 3.598 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.068 0.432 2.443 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -6.155 -0.203 1.585 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -8.508 0.402 2.094 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -9.377 0.110 2.901 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -8.807 0.701 0.792 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -9.787 0.789 0.560 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.126 1.097 0.155 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.461 1.723 4.439 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -6.952 2.041 5.208 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 6 12 BRANCH 8 27 ATOM 27 C LIG 1 -0.929 -2.861 0.210 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 0.350 -2.126 -0.172 0.00 0.00 +0.237 C ATOM 29 N LIG 1 0.388 -0.783 0.161 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -0.422 -0.389 0.633 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 1.290 -2.757 -0.656 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 1.422 0.155 -0.090 0.00 0.00 +0.057 A ATOM 33 C LIG 1 1.258 1.461 0.374 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 -0.154 1.958 1.232 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 2.266 2.374 0.126 0.00 0.00 +0.134 A ATOM 36 N LIG 1 3.403 2.078 -0.542 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 3.573 0.818 -0.997 0.00 0.00 +0.123 A ATOM 38 C LIG 1 2.589 -0.153 -0.792 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 4.715 0.534 -1.709 0.00 0.00 -0.309 N ATOM 40 C LIG 1 5.809 1.533 -1.779 0.00 0.00 +0.090 C ATOM 41 C LIG 1 6.584 1.544 -0.435 0.00 0.00 +0.107 C ATOM 42 N LIG 1 7.406 0.298 -0.511 0.00 0.00 -0.288 NA ATOM 43 C LIG 1 6.881 -0.400 -1.720 0.00 0.00 +0.076 C ATOM 44 C LIG 1 6.809 0.794 -2.673 0.00 0.00 +0.044 C ATOM 45 C LIG 1 5.366 -0.788 -1.647 0.00 0.00 +0.125 C BRANCH 42 46 ATOM 46 C LIG 1 7.354 -0.501 0.730 0.00 0.00 +0.198 C BRANCH 46 47 ATOM 47 C LIG 1 8.060 0.093 1.966 0.00 0.00 +0.402 C ATOM 48 F LIG 1 7.500 1.259 2.360 0.00 0.00 -0.169 F ATOM 49 F LIG 1 9.374 0.314 1.741 0.00 0.00 -0.169 F ATOM 50 F LIG 1 7.971 -0.767 3.011 0.00 0.00 -0.169 F ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9