REMARK Name = BDB029238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.306 -0.096 -1.768 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.852 1.034 -1.226 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.728 0.653 -0.233 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.449 1.692 0.473 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.132 2.981 0.025 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.211 3.204 -0.989 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.799 4.095 0.662 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.253 1.465 1.373 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.710 -0.767 -0.158 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.546 2.289 -1.632 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.817 -1.199 -1.128 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.422 -1.685 0.715 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -5.084 -2.802 0.184 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.759 -3.702 1.024 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -5.799 -3.465 2.401 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -5.130 -2.360 2.924 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -5.143 -2.128 4.245 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -4.444 -1.475 2.096 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -6.401 -4.880 0.390 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.785 -4.864 -0.771 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.515 -6.009 1.157 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -5.855 -6.164 1.914 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.787 -6.838 0.639 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.490 -4.263 3.276 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -7.157 -4.769 2.773 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.357 -0.121 -2.865 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.352 1.374 -1.999 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.444 2.013 -1.927 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.066 0.074 -2.382 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.852 -0.871 -2.369 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.983 1.697 -1.113 0.00 0.00 +0.124 A ATOM 32 N LIG 1 4.020 2.964 -0.646 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 2.873 3.680 -0.628 0.00 0.00 +0.134 A ATOM 34 C LIG 1 1.652 3.197 -1.060 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.268 4.219 -0.978 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.596 1.891 -1.550 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.786 1.156 -1.588 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 C LIG 1 5.470 -0.214 2.891 0.00 0.00 +0.105 C ATOM 39 N LIG 1 5.899 -0.112 1.501 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 6.128 1.304 1.110 0.00 0.00 +0.106 C ATOM 41 C LIG 1 6.338 1.496 -0.429 0.00 0.00 +0.089 C ATOM 42 N LIG 1 5.164 0.984 -1.161 0.00 0.00 -0.307 N ATOM 43 C LIG 1 5.218 -0.470 -0.923 0.00 0.00 +0.089 C ATOM 44 C LIG 1 6.694 -0.766 -1.265 0.00 0.00 +0.025 C ATOM 45 C LIG 1 7.437 0.544 -0.945 0.00 0.00 +0.025 C ATOM 46 C LIG 1 4.930 -0.763 0.585 0.00 0.00 +0.106 C ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7