REMARK Name = BDB038195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.929 2.253 -1.096 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.599 2.736 -0.724 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.233 1.583 -0.173 0.00 0.00 +0.026 C ATOM 4 C LIG 1 0.430 0.998 1.093 0.00 0.00 -0.022 C ATOM 5 C LIG 1 -0.313 1.324 2.425 0.00 0.00 +0.038 C ATOM 6 C LIG 1 -1.107 0.008 2.266 0.00 0.00 +0.120 C ATOM 7 C LIG 1 0.035 -0.491 1.351 0.00 0.00 +0.038 C ATOM 8 C LIG 1 1.935 1.306 1.179 0.00 0.00 +0.026 C ATOM 9 C LIG 1 2.567 1.274 -0.211 0.00 0.00 +0.108 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 3.693 1.337 -4.090 0.00 0.00 +0.147 A ATOM 11 C LIG 1 2.764 1.631 -5.079 0.00 0.00 +0.099 A ATOM 12 CL LIG 1 3.062 1.389 -6.756 0.00 0.00 -0.078 Cl ATOM 13 C LIG 1 1.573 2.166 -4.655 0.00 0.00 +0.137 A ATOM 14 N LIG 1 1.280 2.392 -3.361 0.00 0.00 -0.221 NA ATOM 15 C LIG 1 2.200 2.054 -2.445 0.00 0.00 +0.220 A ATOM 16 N LIG 1 3.393 1.530 -2.788 0.00 0.00 -0.198 NA BRANCH 10 17 ATOM 17 N LIG 1 4.939 0.770 -4.477 0.00 0.00 -0.298 N ATOM 18 H LIG 1 5.159 1.044 -5.431 0.00 0.00 +0.154 HD BRANCH 17 26 ATOM 19 C LIG 1 8.400 -0.304 0.500 0.00 0.00 +0.186 A ATOM 20 C LIG 1 9.687 -0.611 -0.222 0.00 0.00 +0.294 A ATOM 21 O LIG 1 10.673 -0.903 0.461 0.00 0.00 -0.264 OA ATOM 22 N LIG 1 9.708 -0.543 -1.621 0.00 0.00 -0.303 N ATOM 23 C LIG 1 8.513 -0.241 -2.364 0.00 0.00 +0.053 A ATOM 24 C LIG 1 7.330 0.039 -1.665 0.00 0.00 +0.004 A ATOM 25 C LIG 1 6.142 0.372 -2.348 0.00 0.00 +0.033 A ATOM 26 C LIG 1 6.095 0.462 -3.736 0.00 0.00 +0.033 A ATOM 27 C LIG 1 7.262 0.127 -4.431 0.00 0.00 +0.025 A ATOM 28 C LIG 1 8.448 -0.212 -3.762 0.00 0.00 +0.028 A ATOM 29 C LIG 1 7.303 -0.003 -0.207 0.00 0.00 +0.061 A BRANCH 22 30 ATOM 30 C LIG 1 10.990 -0.818 -2.309 0.00 0.00 +0.085 C ATOM 31 C LIG 1 11.420 -2.282 -2.162 0.00 0.00 +0.030 C ATOM 32 C LIG 1 12.110 0.145 -1.891 0.00 0.00 +0.030 C ENDBRANCH 22 30 BRANCH 19 33 ATOM 33 O LIG 1 8.475 -0.365 1.879 0.00 0.00 -0.477 OA BRANCH 33 34 ATOM 34 C LIG 1 7.312 -0.076 2.645 0.00 0.00 +0.324 C BRANCH 34 38 ATOM 35 C LIG 1 9.358 -0.720 5.790 0.00 0.00 +0.128 C ATOM 36 N LIG 1 8.859 -0.682 4.442 0.00 0.00 -0.316 N ATOM 37 H LIG 1 9.516 -0.758 3.667 0.00 0.00 +0.148 HD ATOM 38 C LIG 1 7.612 -0.180 4.141 0.00 0.00 +0.250 C ATOM 39 O LIG 1 6.788 0.150 4.991 0.00 0.00 -0.272 OA ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 19 33 ENDBRANCH 17 26 ENDBRANCH 10 17 ENDBRANCH 1 15 BRANCH 6 40 ATOM 40 O LIG 1 -2.407 0.160 1.651 0.00 0.00 -0.373 OA BRANCH 40 41 ATOM 41 C LIG 1 -3.188 -1.027 1.466 0.00 0.00 +0.122 C ATOM 42 C LIG 1 -4.418 -0.921 2.372 0.00 0.00 +0.050 C ATOM 43 C LIG 1 -5.644 -1.540 1.715 0.00 0.00 +0.107 C ATOM 44 N LIG 1 -5.960 -0.822 0.467 0.00 0.00 -0.329 N ATOM 45 C LIG 1 -4.811 -0.349 -0.330 0.00 0.00 +0.107 C ATOM 46 C LIG 1 -3.547 -1.141 -0.017 0.00 0.00 +0.050 C BRANCH 44 47 ATOM 47 C LIG 1 -7.011 -1.416 -0.237 0.00 0.00 +0.035 A ATOM 48 C LIG 1 -8.321 -1.034 0.018 0.00 0.00 +0.003 A ATOM 49 C LIG 1 -8.836 -0.000 0.961 0.00 0.00 +0.146 C ATOM 50 N LIG 1 -10.272 -0.028 0.719 0.00 0.00 -0.282 N ATOM 51 C LIG 1 -10.629 -0.998 -0.197 0.00 0.00 +0.248 C ATOM 52 O LIG 1 -11.745 -1.320 -0.555 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 -9.386 -1.620 -0.666 0.00 0.00 +0.043 A ATOM 54 C LIG 1 -9.218 -2.607 -1.616 0.00 0.00 +0.013 A ATOM 55 C LIG 1 -7.912 -3.010 -1.884 0.00 0.00 +0.003 A ATOM 56 C LIG 1 -6.826 -2.422 -1.203 0.00 0.00 +0.023 A BRANCH 50 57 ATOM 57 C LIG 1 -11.187 0.820 1.471 0.00 0.00 +0.163 C ATOM 58 C LIG 1 -12.101 -0.033 2.353 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -11.668 -0.739 3.264 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -13.439 -0.030 2.046 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -14.017 -0.639 2.606 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -14.054 0.497 0.939 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -15.248 0.294 0.732 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -13.204 1.304 -0.012 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -11.948 1.850 0.641 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 11