REMARK Name = BDB038283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.466 1.562 -1.173 0.00 0.00 -0.297 N ATOM 2 C LIG 1 1.878 0.956 0.097 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.849 1.253 1.212 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.547 0.841 0.924 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -0.832 0.943 -0.527 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.059 1.947 -1.297 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.623 2.813 -2.312 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.244 3.774 -3.237 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.365 4.745 -4.108 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.893 3.933 -3.419 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.961 3.223 -2.754 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.392 2.314 -1.866 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.699 2.090 -1.646 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.005 2.572 -2.089 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.509 3.453 -2.051 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.533 0.113 1.202 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.961 -1.278 1.330 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.678 -2.155 1.816 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.648 -1.504 0.899 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.943 -0.506 0.141 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.529 0.755 -0.036 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.873 1.761 -0.771 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.612 1.548 -1.336 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.051 0.281 -1.191 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.701 -0.729 -0.466 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.834 1.051 0.546 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 8.050 -2.838 1.135 0.00 0.00 +0.085 C ATOM 28 C LIG 1 8.117 -3.285 2.603 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.640 -3.897 0.203 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.777 0.289 1.784 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.447 1.533 1.646 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 14.125 0.591 -1.643 0.00 0.00 +0.128 C ATOM 33 N LIG 1 13.535 0.612 -0.329 0.00 0.00 -0.316 N ATOM 34 H LIG 1 13.359 -0.271 0.143 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 13.046 1.759 0.257 0.00 0.00 +0.250 C ATOM 36 O LIG 1 13.103 2.874 -0.254 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 -0.834 -0.498 1.466 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 -2.321 -0.829 1.633 0.00 0.00 +0.004 C ATOM 39 C LIG 1 -3.345 0.280 1.996 0.00 0.00 +0.011 C ATOM 40 C LIG 1 -4.423 -0.518 1.195 0.00 0.00 -0.026 C ATOM 41 C LIG 1 -5.319 0.349 0.307 0.00 0.00 +0.026 C ATOM 42 C LIG 1 -6.146 -0.539 -0.631 0.00 0.00 +0.105 C ATOM 43 N LIG 1 -6.596 -1.771 0.046 0.00 0.00 -0.329 N ATOM 44 C LIG 1 -6.660 -1.694 1.508 0.00 0.00 +0.105 C ATOM 45 C LIG 1 -5.245 -1.495 2.063 0.00 0.00 +0.026 C ATOM 46 C LIG 1 -3.229 -1.182 0.427 0.00 0.00 +0.011 C BRANCH 43 47 ATOM 47 C LIG 1 -7.703 -2.378 -0.554 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -9.011 -1.903 -0.572 0.00 0.00 +0.070 A ATOM 49 C LIG 1 -9.634 -0.675 -0.047 0.00 0.00 +0.256 C ATOM 50 N LIG 1 -10.975 -0.755 -0.322 0.00 0.00 -0.222 N ATOM 51 C LIG 1 -11.269 -1.871 -1.051 0.00 0.00 +0.255 C ATOM 52 O LIG 1 -12.340 -2.220 -1.511 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 -9.054 0.248 0.495 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 -10.026 -2.619 -1.194 0.00 0.00 +0.051 A ATOM 55 C LIG 1 -9.819 -3.828 -1.832 0.00 0.00 +0.014 A ATOM 56 C LIG 1 -8.521 -4.327 -1.833 0.00 0.00 +0.003 A ATOM 57 C LIG 1 -7.484 -3.610 -1.203 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 -11.934 0.319 -0.115 0.00 0.00 +0.171 C ATOM 59 C LIG 1 -11.699 1.418 -1.157 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -11.126 1.236 -2.229 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -12.238 2.649 -0.855 0.00 0.00 -0.255 N ATOM 62 H LIG 1 -12.094 3.374 -1.545 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 -12.801 3.054 0.330 0.00 0.00 +0.219 C ATOM 64 O LIG 1 -13.169 4.213 0.492 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 -12.995 1.990 1.386 0.00 0.00 +0.098 C ATOM 66 C LIG 1 -11.922 0.914 1.291 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11