REMARK Name = BDB023767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.000 1.448 -0.683 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.499 1.524 0.590 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.454 0.532 0.729 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.148 0.406 1.996 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.766 1.395 2.884 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.267 1.522 4.224 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -3.864 2.933 4.618 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.575 3.186 3.840 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -2.763 2.331 2.621 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -4.965 -0.473 2.244 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.518 -0.185 -0.494 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.091 2.434 1.514 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.606 0.409 -1.350 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.356 -1.302 -0.879 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -3.799 -2.527 -1.260 0.00 0.00 +0.153 A ATOM 16 F LIG 1 -2.463 -2.675 -1.275 0.00 0.00 -0.203 F ATOM 17 C LIG 1 -4.617 -3.603 -1.610 0.00 0.00 +0.119 A ATOM 18 CL LIG 1 -3.887 -5.107 -2.052 0.00 0.00 -0.077 Cl ATOM 19 C LIG 1 -6.011 -3.459 -1.589 0.00 0.00 +0.150 A ATOM 20 C LIG 1 -6.580 -2.223 -1.245 0.00 0.00 +0.080 A ATOM 21 C LIG 1 -5.749 -1.156 -0.870 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -8.044 -1.970 -1.268 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -8.567 -1.104 -0.583 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -8.790 -2.729 -2.131 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -8.355 -3.112 -2.966 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -9.745 -2.407 -2.248 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -6.787 -4.552 -1.892 0.00 0.00 -0.504 OA ATOM 28 H LIG 1 -7.676 -4.424 -1.507 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.011 2.346 -1.249 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.807 1.861 0.289 0.00 0.00 -0.283 N ATOM 31 H LIG 1 0.098 2.109 0.983 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.401 1.841 -1.035 0.00 0.00 +0.237 C ATOM 33 O LIG 1 1.083 1.487 -1.994 0.00 0.00 -0.274 OA BRANCH 30 39 ATOM 34 C LIG 1 4.384 0.749 0.576 0.00 0.00 +0.123 A ATOM 35 N LIG 1 4.541 0.760 1.918 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 3.489 1.109 2.692 0.00 0.00 +0.134 A ATOM 37 C LIG 1 2.250 1.471 2.197 0.00 0.00 +0.080 A ATOM 38 CL LIG 1 0.994 1.892 3.297 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 2.071 1.483 0.814 0.00 0.00 +0.057 A ATOM 40 C LIG 1 3.160 1.127 0.011 0.00 0.00 +0.068 A BRANCH 34 43 ATOM 41 C LIG 1 5.426 0.414 -2.691 0.00 0.00 +0.029 C ATOM 42 C LIG 1 5.227 -0.433 -1.430 0.00 0.00 +0.086 C ATOM 43 N LIG 1 5.474 0.401 -0.226 0.00 0.00 -0.310 N ATOM 44 C LIG 1 6.715 0.102 0.518 0.00 0.00 +0.122 C ATOM 45 C LIG 1 7.872 -0.266 -0.438 0.00 0.00 +0.103 C ATOM 46 N LIG 1 7.600 -1.386 -1.367 0.00 0.00 -0.302 NA ATOM 47 C LIG 1 8.356 -2.583 -1.012 0.00 0.00 +0.105 C ATOM 48 C LIG 1 6.153 -1.685 -1.436 0.00 0.00 +0.106 C ENDBRANCH 34 43 ENDBRANCH 30 39 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 7