REMARK Name = BDB023761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.747 -0.864 -2.305 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.294 0.311 -1.871 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.489 0.021 -1.235 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.254 1.125 -0.675 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.615 2.339 -0.858 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -5.142 3.612 -0.448 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -3.929 4.527 -0.484 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.043 3.938 -1.579 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.402 2.484 -1.531 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -6.327 0.994 -0.092 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -4.686 -1.390 -1.308 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.707 1.521 -2.048 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -3.581 -1.904 -1.970 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -5.770 -2.225 -0.810 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -6.301 -3.277 -1.567 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -5.815 -3.553 -2.789 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -7.345 -4.054 -1.072 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -7.822 -5.063 -1.817 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -7.898 -3.785 0.178 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -7.402 -2.719 0.939 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -6.316 -1.972 0.457 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -8.030 -2.385 2.241 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -8.708 -3.219 2.832 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -7.877 -1.114 2.720 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -8.435 -0.874 3.530 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -7.603 -0.346 2.118 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -8.925 -4.586 0.610 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -9.129 -4.358 1.545 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.466 -0.995 -2.985 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 -0.411 -0.793 -0.766 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -1.323 -1.089 -0.429 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.248 -0.655 -2.134 0.00 0.00 +0.237 C ATOM 33 O LIG 1 0.812 -0.362 -2.688 0.00 0.00 -0.274 OA BRANCH 30 39 ATOM 34 C LIG 1 2.694 0.195 1.099 0.00 0.00 +0.123 A ATOM 35 N LIG 1 2.286 -0.012 2.372 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 1.031 -0.467 2.591 0.00 0.00 +0.134 A ATOM 37 C LIG 1 0.124 -0.734 1.586 0.00 0.00 +0.080 A ATOM 38 CL LIG 1 -1.458 -1.299 1.986 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 0.523 -0.524 0.266 0.00 0.00 +0.057 A ATOM 40 C LIG 1 1.816 -0.044 0.035 0.00 0.00 +0.068 A BRANCH 34 43 ATOM 41 C LIG 1 4.787 1.439 -1.316 0.00 0.00 +0.029 C ATOM 42 C LIG 1 4.740 0.282 -0.313 0.00 0.00 +0.086 C ATOM 43 N LIG 1 3.978 0.695 0.888 0.00 0.00 -0.310 N ATOM 44 C LIG 1 4.771 0.925 2.110 0.00 0.00 +0.122 C ATOM 45 C LIG 1 6.144 1.551 1.780 0.00 0.00 +0.103 C ATOM 46 N LIG 1 6.983 0.795 0.821 0.00 0.00 -0.299 NA ATOM 47 C LIG 1 6.172 -0.194 0.076 0.00 0.00 +0.106 C BRANCH 46 48 ATOM 48 C LIG 1 8.134 0.179 1.489 0.00 0.00 +0.088 C BRANCH 48 49 ATOM 49 C LIG 1 9.101 -0.393 0.491 0.00 0.00 +0.003 C ATOM 50 C LIG 1 9.890 0.513 -0.422 0.00 0.00 +0.005 C ATOM 51 C LIG 1 10.589 -0.228 0.684 0.00 0.00 +0.005 C ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 34 43 ENDBRANCH 30 39 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 9