REMARK Name = BDB038143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.713 -0.092 3.440 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.319 0.293 3.654 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.628 -0.739 3.044 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.378 -0.938 1.534 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.122 -0.817 1.183 0.00 0.00 +0.024 C ATOM 6 C LIG 1 2.011 -1.071 2.398 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.788 1.775 3.508 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.476 2.805 4.385 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.592 4.035 4.835 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.206 2.796 4.901 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.288 1.861 4.596 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.648 0.884 3.745 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.875 0.828 3.199 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.073 1.766 2.901 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.775 2.074 3.568 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.634 -0.541 -0.441 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.803 -1.324 -1.427 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.392 -1.899 -2.346 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.413 -1.357 -1.257 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.774 -0.575 -0.236 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.569 0.146 0.665 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.985 0.902 1.700 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.598 0.961 1.875 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.812 0.296 0.938 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.385 -0.466 -0.093 0.00 0.00 +0.028 A ATOM 26 C LIG 1 10.022 0.140 0.538 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 7.622 -2.204 -2.177 0.00 0.00 +0.085 C ATOM 28 C LIG 1 7.620 -1.660 -3.609 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.043 -3.682 -2.135 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 12.001 -0.590 -0.660 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.857 0.278 0.067 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 12.406 3.209 -2.308 0.00 0.00 +0.128 C ATOM 33 N LIG 1 12.629 1.909 -1.730 0.00 0.00 -0.316 N ATOM 34 H LIG 1 12.368 1.088 -2.269 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 12.751 1.741 -0.366 0.00 0.00 +0.250 C ATOM 36 O LIG 1 12.800 2.667 0.439 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 -1.223 0.054 0.701 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -1.115 -0.187 -0.746 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -1.488 0.993 -1.533 0.00 0.00 +0.085 C ATOM 40 C LIG 1 -2.996 1.232 -1.625 0.00 0.00 +0.025 C ATOM 41 C LIG 1 -3.746 -0.064 -1.988 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -4.878 -0.437 -0.990 0.00 0.00 +0.113 C ATOM 43 N LIG 1 -5.769 0.293 -1.848 0.00 0.00 -0.329 N ATOM 44 C LIG 1 -4.916 0.127 -2.990 0.00 0.00 +0.113 C ATOM 45 C LIG 1 -2.796 -1.212 -2.329 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -1.817 -1.412 -1.167 0.00 0.00 +0.085 C BRANCH 43 47 ATOM 47 C LIG 1 -7.178 0.296 -1.819 0.00 0.00 +0.030 A ATOM 48 C LIG 1 -7.867 -0.026 -0.639 0.00 0.00 +0.037 A ATOM 49 C LIG 1 -9.248 0.018 -0.661 0.00 0.00 +0.051 A ATOM 50 C LIG 1 -10.218 -0.263 0.394 0.00 0.00 +0.255 C ATOM 51 N LIG 1 -11.457 -0.028 -0.139 0.00 0.00 -0.222 N ATOM 52 C LIG 1 -11.376 0.317 -1.461 0.00 0.00 +0.254 C ATOM 53 O LIG 1 -12.272 0.532 -2.254 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 -9.927 -0.625 1.518 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 -9.954 0.371 -1.793 0.00 0.00 +0.050 A ATOM 56 C LIG 1 -9.319 0.698 -2.972 0.00 0.00 +0.015 A ATOM 57 C LIG 1 -7.919 0.663 -2.972 0.00 0.00 +0.024 A BRANCH 51 58 ATOM 58 C LIG 1 -12.692 -0.314 0.574 0.00 0.00 +0.171 C ATOM 59 C LIG 1 -13.260 -1.654 0.091 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -12.583 -2.537 -0.434 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -14.600 -1.858 0.339 0.00 0.00 -0.255 N ATOM 62 H LIG 1 -14.976 -2.744 0.029 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 -15.513 -0.955 0.827 0.00 0.00 +0.219 C ATOM 64 O LIG 1 -16.700 -1.248 0.937 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 -14.969 0.384 1.272 0.00 0.00 +0.098 C ATOM 66 C LIG 1 -13.749 0.780 0.454 0.00 0.00 +0.041 C ENDBRANCH 51 58 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11