REMARK Name = BDB023810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.829 -1.267 1.643 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.543 -1.729 0.571 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.557 -0.821 0.312 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.459 -1.094 -0.792 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.176 -2.307 -1.396 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.878 -2.831 -2.535 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.475 -4.296 -2.555 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.069 -4.308 -1.958 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.099 -3.120 -1.043 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.360 -0.343 -1.148 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.438 0.241 1.250 0.00 0.00 +0.014 A ATOM 12 N LIG 1 -2.248 -2.879 -0.091 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.358 -0.071 2.062 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.228 1.448 1.430 0.00 0.00 -0.012 A ATOM 15 C LIG 1 -3.597 2.690 1.599 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -4.350 3.860 1.788 0.00 0.00 +0.081 A ATOM 17 C LIG 1 -5.747 3.790 1.778 0.00 0.00 +0.164 A ATOM 18 C LIG 1 -6.368 2.552 1.623 0.00 0.00 +0.166 A ATOM 19 F LIG 1 -7.707 2.465 1.629 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -5.623 1.389 1.452 0.00 0.00 +0.050 A BRANCH 16 21 ATOM 21 C LIG 1 -3.607 5.127 2.000 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -2.468 5.288 1.583 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -4.240 6.107 2.719 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -4.942 5.844 3.405 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -3.635 6.875 2.994 0.00 0.00 +0.145 HD ENDBRANCH 16 21 BRANCH 17 26 ATOM 26 O LIG 1 -6.550 4.894 1.893 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -6.032 5.680 1.634 0.00 0.00 +0.292 HD ENDBRANCH 17 26 ENDBRANCH 11 14 BRANCH 1 28 ATOM 28 C LIG 1 -0.698 -1.947 2.250 0.00 0.00 +0.219 C BRANCH 28 31 ATOM 29 N LIG 1 0.732 -1.932 0.277 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -0.120 -2.272 -0.176 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 0.617 -1.555 1.606 0.00 0.00 +0.237 C ATOM 32 O LIG 1 1.479 -0.970 2.259 0.00 0.00 -0.274 OA BRANCH 29 39 ATOM 33 C LIG 1 4.184 -1.158 -0.979 0.00 0.00 +0.126 A ATOM 34 N LIG 1 4.016 -1.337 -2.305 0.00 0.00 -0.203 NA ATOM 35 C LIG 1 2.797 -1.698 -2.760 0.00 0.00 +0.235 A ATOM 36 F LIG 1 2.683 -1.865 -4.088 0.00 0.00 -0.182 F ATOM 37 C LIG 1 1.690 -1.903 -1.954 0.00 0.00 +0.116 A ATOM 38 CL LIG 1 0.176 -2.342 -2.653 0.00 0.00 -0.077 Cl ATOM 39 C LIG 1 1.846 -1.725 -0.580 0.00 0.00 +0.060 A ATOM 40 C LIG 1 3.112 -1.369 -0.104 0.00 0.00 +0.068 A BRANCH 33 43 ATOM 41 C LIG 1 5.946 -0.440 1.890 0.00 0.00 +0.029 C ATOM 42 C LIG 1 5.508 0.216 0.580 0.00 0.00 +0.086 C ATOM 43 N LIG 1 5.453 -0.818 -0.491 0.00 0.00 -0.310 N ATOM 44 C LIG 1 6.501 -0.663 -1.522 0.00 0.00 +0.122 C ATOM 45 C LIG 1 6.479 0.758 -2.138 0.00 0.00 +0.103 C ATOM 46 N LIG 1 6.415 1.879 -1.163 0.00 0.00 -0.302 NA ATOM 47 C LIG 1 5.200 2.669 -1.368 0.00 0.00 +0.105 C ATOM 48 C LIG 1 6.496 1.371 0.221 0.00 0.00 +0.106 C ENDBRANCH 33 43 ENDBRANCH 29 39 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 7