REMARK Name = BDB038104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.859 2.029 -3.318 0.00 0.00 -0.300 N ATOM 2 C LIG 1 2.239 2.457 -1.975 0.00 0.00 +0.108 C ATOM 3 C LIG 1 1.173 2.018 -0.966 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.221 2.529 -1.376 0.00 0.00 +0.018 C ATOM 5 C LIG 1 -0.545 2.128 -2.830 0.00 0.00 +0.025 C ATOM 6 C LIG 1 0.574 2.548 -3.785 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.592 -1.116 -3.447 0.00 0.00 +0.147 A ATOM 8 C LIG 1 2.895 -1.798 -4.434 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 3.294 -3.385 -4.948 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 1.844 -1.125 -5.001 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.484 0.123 -4.649 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.189 0.729 -3.679 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.221 0.125 -3.065 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 4.701 -1.755 -2.825 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.259 -2.225 -3.533 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 7.860 -0.249 1.649 0.00 0.00 -0.305 N ATOM 17 C LIG 1 7.037 -0.600 0.537 0.00 0.00 +0.052 A ATOM 18 C LIG 1 7.598 -1.323 -0.523 0.00 0.00 +0.004 A ATOM 19 C LIG 1 6.811 -1.692 -1.628 0.00 0.00 +0.033 A ATOM 20 C LIG 1 5.461 -1.329 -1.718 0.00 0.00 +0.033 A ATOM 21 C LIG 1 4.907 -0.624 -0.650 0.00 0.00 +0.025 A ATOM 22 C LIG 1 9.011 -1.695 -0.493 0.00 0.00 +0.061 A ATOM 23 C LIG 1 9.791 -1.383 0.552 0.00 0.00 +0.186 A ATOM 24 C LIG 1 5.680 -0.262 0.462 0.00 0.00 +0.028 A ATOM 25 C LIG 1 9.198 -0.639 1.724 0.00 0.00 +0.294 A ATOM 26 O LIG 1 9.916 -0.394 2.696 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 6.685 -0.457 3.818 0.00 0.00 +0.027 C ATOM 28 C LIG 1 7.314 0.478 2.794 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 11.135 -1.679 0.672 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 11.819 -2.240 -0.442 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 13.313 -2.372 -0.140 0.00 0.00 +0.250 C ATOM 32 N LIG 1 13.740 -1.650 0.955 0.00 0.00 -0.316 N ATOM 33 H LIG 1 13.011 -1.301 1.575 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 15.087 -1.752 1.449 0.00 0.00 +0.128 C ATOM 35 O LIG 1 14.061 -3.047 -0.844 0.00 0.00 -0.272 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 -1.296 2.012 -0.415 0.00 0.00 +0.163 C BRANCH 36 37 ATOM 37 O LIG 1 -2.529 2.662 -0.725 0.00 0.00 -0.376 OA BRANCH 37 38 ATOM 38 C LIG 1 -3.666 2.083 -0.074 0.00 0.00 +0.121 C ATOM 39 C LIG 1 -3.643 2.345 1.438 0.00 0.00 +0.050 C ATOM 40 C LIG 1 -5.041 2.545 2.018 0.00 0.00 +0.107 C ATOM 41 N LIG 1 -6.019 1.726 1.301 0.00 0.00 -0.329 N ATOM 42 C LIG 1 -6.183 2.039 -0.129 0.00 0.00 +0.107 C ATOM 43 C LIG 1 -4.919 2.678 -0.708 0.00 0.00 +0.050 C BRANCH 41 44 ATOM 44 C LIG 1 -6.522 0.543 1.820 0.00 0.00 +0.043 A ATOM 45 C LIG 1 -7.763 -0.019 1.498 0.00 0.00 +0.070 A ATOM 46 C LIG 1 -8.888 0.433 0.647 0.00 0.00 +0.256 C ATOM 47 N LIG 1 -9.848 -0.546 0.675 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -9.529 -1.527 1.560 0.00 0.00 +0.255 C ATOM 49 O LIG 1 -10.192 -2.487 1.905 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -8.982 1.499 0.067 0.00 0.00 -0.269 OA ATOM 51 C LIG 1 -8.195 -1.219 2.065 0.00 0.00 +0.051 A ATOM 52 C LIG 1 -7.451 -1.946 2.971 0.00 0.00 +0.014 A ATOM 53 C LIG 1 -6.215 -1.423 3.320 0.00 0.00 +0.003 A ATOM 54 C LIG 1 -5.771 -0.206 2.758 0.00 0.00 +0.024 A BRANCH 47 55 ATOM 55 C LIG 1 -11.123 -0.423 -0.020 0.00 0.00 +0.171 C ATOM 56 C LIG 1 -11.419 -1.712 -0.785 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -10.648 -2.180 -1.624 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -12.571 -2.381 -0.452 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -12.748 -3.232 -0.968 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -13.343 -2.215 0.669 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -14.263 -2.990 0.920 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -12.982 -1.075 1.588 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -12.285 0.054 0.848 0.00 0.00 +0.041 C ENDBRANCH 47 55 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 12