REMARK Name = BDB038279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.772 -2.860 0.963 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.826 -1.528 0.387 0.00 0.00 +0.115 C ATOM 3 C LIG 1 0.372 -1.006 0.488 0.00 0.00 -0.010 C ATOM 4 C LIG 1 0.009 -0.097 -0.692 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.445 0.394 -0.606 0.00 0.00 +0.085 C ATOM 6 N LIG 1 -1.911 0.655 0.764 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 -0.797 0.976 1.659 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.141 -0.231 1.815 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -0.436 -2.323 0.464 0.00 0.00 +0.027 C ATOM 10 C LIG 1 0.426 -3.298 1.264 0.00 0.00 +0.108 C ENDROOT BRANCH 1 16 ATOM 11 C LIG 1 5.138 -3.425 1.998 0.00 0.00 +0.147 A ATOM 12 C LIG 1 5.025 -4.616 2.703 0.00 0.00 +0.099 A ATOM 13 CL LIG 1 6.358 -5.394 3.464 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 3.764 -5.151 2.790 0.00 0.00 +0.137 A ATOM 15 N LIG 1 2.676 -4.584 2.236 0.00 0.00 -0.221 NA ATOM 16 C LIG 1 2.855 -3.441 1.557 0.00 0.00 +0.220 A ATOM 17 N LIG 1 4.057 -2.856 1.423 0.00 0.00 -0.198 NA BRANCH 11 18 ATOM 18 N LIG 1 6.422 -2.830 1.860 0.00 0.00 -0.298 N ATOM 19 H LIG 1 6.952 -2.955 2.717 0.00 0.00 +0.154 HD BRANCH 18 27 ATOM 20 C LIG 1 10.270 1.703 0.466 0.00 0.00 +0.186 A ATOM 21 C LIG 1 9.563 2.204 -0.769 0.00 0.00 +0.294 A ATOM 22 O LIG 1 10.139 3.044 -1.463 0.00 0.00 -0.264 OA ATOM 23 N LIG 1 8.294 1.692 -1.067 0.00 0.00 -0.303 N ATOM 24 C LIG 1 7.779 0.553 -0.359 0.00 0.00 +0.053 A ATOM 25 C LIG 1 8.487 0.060 0.745 0.00 0.00 +0.004 A ATOM 26 C LIG 1 8.014 -1.051 1.469 0.00 0.00 +0.033 A ATOM 27 C LIG 1 6.821 -1.698 1.126 0.00 0.00 +0.033 A ATOM 28 C LIG 1 6.147 -1.234 -0.002 0.00 0.00 +0.025 A ATOM 29 C LIG 1 6.611 -0.127 -0.729 0.00 0.00 +0.028 A ATOM 30 C LIG 1 9.735 0.690 1.162 0.00 0.00 +0.061 A BRANCH 23 31 ATOM 31 C LIG 1 7.555 2.265 -2.214 0.00 0.00 +0.085 C ATOM 32 C LIG 1 8.136 1.801 -3.550 0.00 0.00 +0.030 C ATOM 33 C LIG 1 7.433 3.796 -2.161 0.00 0.00 +0.030 C ENDBRANCH 23 31 BRANCH 20 34 ATOM 34 O LIG 1 11.460 2.347 0.762 0.00 0.00 -0.477 OA BRANCH 34 35 ATOM 35 C LIG 1 12.312 1.815 1.766 0.00 0.00 +0.324 C BRANCH 35 39 ATOM 36 C LIG 1 13.963 -0.682 -0.567 0.00 0.00 +0.128 C ATOM 37 N LIG 1 13.421 0.508 0.034 0.00 0.00 -0.316 N ATOM 38 H LIG 1 13.027 1.222 -0.572 0.00 0.00 +0.148 HD ATOM 39 C LIG 1 13.001 0.515 1.349 0.00 0.00 +0.250 C ATOM 40 O LIG 1 13.173 -0.416 2.131 0.00 0.00 -0.272 OA ENDBRANCH 35 39 ENDBRANCH 34 35 ENDBRANCH 20 34 ENDBRANCH 18 27 ENDBRANCH 11 18 ENDBRANCH 1 16 BRANCH 6 41 ATOM 41 C LIG 1 -2.971 1.672 0.835 0.00 0.00 +0.088 C BRANCH 41 42 ATOM 42 C LIG 1 -4.381 1.250 0.363 0.00 0.00 +0.006 C ATOM 43 C LIG 1 -4.577 1.256 -1.162 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -6.023 0.901 -1.523 0.00 0.00 +0.105 C ATOM 45 N LIG 1 -6.356 -0.404 -0.933 0.00 0.00 -0.329 N ATOM 46 C LIG 1 -6.252 -0.443 0.535 0.00 0.00 +0.105 C ATOM 47 C LIG 1 -4.819 -0.103 0.949 0.00 0.00 +0.024 C BRANCH 45 48 ATOM 48 C LIG 1 -7.536 -0.979 -1.421 0.00 0.00 +0.043 A ATOM 49 C LIG 1 -8.836 -0.504 -1.282 0.00 0.00 +0.070 A ATOM 50 C LIG 1 -9.412 0.686 -0.628 0.00 0.00 +0.256 C ATOM 51 N LIG 1 -10.767 0.653 -0.842 0.00 0.00 -0.222 N ATOM 52 C LIG 1 -11.140 -0.483 -1.495 0.00 0.00 +0.255 C ATOM 53 O LIG 1 -12.257 -0.880 -1.767 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 -8.801 1.542 -0.014 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 -9.914 -1.207 -1.810 0.00 0.00 +0.051 A ATOM 56 C LIG 1 -9.782 -2.401 -2.496 0.00 0.00 +0.014 A ATOM 57 C LIG 1 -8.494 -2.898 -2.653 0.00 0.00 +0.003 A ATOM 58 C LIG 1 -7.394 -2.197 -2.123 0.00 0.00 +0.024 A BRANCH 51 59 ATOM 59 C LIG 1 -11.683 1.594 -0.214 0.00 0.00 +0.171 C ATOM 60 C LIG 1 -12.237 0.977 1.075 0.00 0.00 +0.240 C ATOM 61 O LIG 1 -11.680 0.076 1.701 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 -13.395 1.546 1.558 0.00 0.00 -0.255 N ATOM 63 H LIG 1 -13.758 1.149 2.414 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 -14.195 2.477 0.944 0.00 0.00 +0.219 C ATOM 65 O LIG 1 -15.247 2.847 1.459 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 -13.685 3.059 -0.354 0.00 0.00 +0.098 C ATOM 67 C LIG 1 -12.830 2.053 -1.111 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 6 41 TORSDOF 11