REMARK Name = BDB021309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.960 3.132 -0.470 0.00 0.00 +0.159 A ATOM 2 N LIG 1 0.671 2.710 -0.268 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 0.774 1.479 0.202 0.00 0.00 +0.151 A ATOM 4 N LIG 1 2.098 1.099 0.322 0.00 0.00 -0.270 N ATOM 5 C LIG 1 2.495 -0.162 0.813 0.00 0.00 +0.202 A ATOM 6 N LIG 1 1.583 -1.024 1.166 0.00 0.00 -0.223 NA ATOM 7 C LIG 1 0.259 -0.655 1.061 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -0.211 0.523 0.595 0.00 0.00 +0.043 A ATOM 9 C LIG 1 2.864 2.155 -0.119 0.00 0.00 +0.134 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.677 0.762 0.569 0.00 0.00 -0.013 A ATOM 11 C LIG 1 -2.577 -0.213 0.116 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -3.959 0.025 0.105 0.00 0.00 +0.005 A ATOM 13 C LIG 1 -4.484 1.256 0.514 0.00 0.00 -0.033 A ATOM 14 C LIG 1 -3.579 2.230 0.965 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -2.200 1.990 0.987 0.00 0.00 +0.009 A BRANCH 13 16 ATOM 16 C LIG 1 -5.968 1.573 0.579 0.00 0.00 +0.119 C BRANCH 16 17 ATOM 17 N LIG 1 -6.867 1.023 -0.425 0.00 0.00 -0.296 NA ATOM 18 C LIG 1 -6.496 1.165 -1.831 0.00 0.00 +0.116 C ATOM 19 C LIG 1 -7.585 0.333 -2.509 0.00 0.00 +0.130 C ATOM 20 C LIG 1 -7.750 -0.858 -1.573 0.00 0.00 +0.048 C ATOM 21 C LIG 1 -7.387 -0.318 -0.188 0.00 0.00 +0.087 C BRANCH 19 22 ATOM 22 O LIG 1 -8.811 1.064 -2.564 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 -8.880 1.527 -1.707 0.00 0.00 +0.210 HD ENDBRANCH 19 22 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 8 10 BRANCH 1 25 ATOM 24 N LIG 1 2.531 5.489 -1.386 0.00 0.00 -0.189 NA ATOM 25 C LIG 1 2.252 4.437 -0.980 0.00 0.00 +0.121 C ENDBRANCH 1 25 BRANCH 5 26 ATOM 26 N LIG 1 3.842 -0.443 0.901 0.00 0.00 -0.310 N ATOM 27 H LIG 1 4.474 0.347 0.970 0.00 0.00 +0.149 HD BRANCH 26 28 ATOM 28 C LIG 1 4.314 -1.606 1.633 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 5.787 -1.770 1.401 0.00 0.00 +0.012 A ATOM 30 C LIG 1 6.298 -2.331 0.233 0.00 0.00 +0.005 A ATOM 31 C LIG 1 5.595 -2.940 -0.922 0.00 0.00 +0.080 C ATOM 32 C LIG 1 6.768 -3.047 -1.897 0.00 0.00 +0.234 C ATOM 33 O LIG 1 8.004 -3.055 -1.147 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 7.667 -2.467 0.045 0.00 0.00 +0.124 A ATOM 35 C LIG 1 8.585 -2.063 0.993 0.00 0.00 +0.049 A ATOM 36 C LIG 1 8.099 -1.480 2.163 0.00 0.00 +0.042 A ATOM 37 C LIG 1 6.718 -1.335 2.353 0.00 0.00 +0.129 A ATOM 38 F LIG 1 6.286 -0.762 3.488 0.00 0.00 -0.205 F ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 8