REMARK Name = BDB037963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.670 -2.962 -1.466 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.739 -1.503 -1.475 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.977 -0.950 -2.679 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.460 -1.476 -2.819 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.495 -2.998 -2.634 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.317 -3.517 -1.448 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.450 -3.512 0.770 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.267 -4.838 1.140 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.340 -5.690 2.182 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.172 -5.466 0.608 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.307 -4.863 -0.227 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.532 -3.578 -0.551 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.582 -2.893 -0.060 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.563 -2.810 1.310 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.376 -3.418 1.311 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.480 1.874 1.645 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.485 2.987 1.390 0.00 0.00 +0.293 A ATOM 18 O LIG 1 8.893 4.151 1.341 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.146 2.640 1.217 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.180 3.707 1.010 0.00 0.00 +0.152 C ATOM 21 C LIG 1 6.708 1.283 1.227 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.645 0.269 1.444 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.243 -1.078 1.456 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.909 -1.448 1.228 0.00 0.00 +0.033 A ATOM 25 C LIG 1 4.978 -0.426 1.042 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.370 0.921 1.031 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.050 0.603 1.667 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 10.788 2.288 1.828 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 11.818 1.327 1.973 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 12.574 1.423 -0.499 0.00 0.00 +0.089 C ATOM 31 C LIG 1 12.153 0.589 0.683 0.00 0.00 +0.167 C ATOM 32 O LIG 1 12.141 -0.642 0.627 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 -1.498 -0.684 -1.988 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 -1.360 -0.792 -0.530 0.00 0.00 -0.294 NA ATOM 35 C LIG 1 -2.370 -1.686 0.048 0.00 0.00 +0.105 C BRANCH 34 36 ATOM 36 C LIG 1 -1.386 0.526 0.136 0.00 0.00 +0.174 C BRANCH 36 37 ATOM 37 C LIG 1 -2.683 1.219 0.042 0.00 0.00 -0.081 C ATOM 38 C LIG 1 -3.785 1.693 -0.020 0.00 0.00 -0.065 C BRANCH 38 39 ATOM 39 C LIG 1 -5.145 2.132 -0.074 0.00 0.00 +0.026 A ATOM 40 C LIG 1 -6.152 1.240 0.313 0.00 0.00 +0.030 A ATOM 41 C LIG 1 -7.455 1.686 0.231 0.00 0.00 +0.051 A ATOM 42 C LIG 1 -8.707 0.995 0.530 0.00 0.00 +0.255 C ATOM 43 N LIG 1 -9.716 1.892 0.302 0.00 0.00 -0.222 N ATOM 44 C LIG 1 -9.232 3.072 -0.195 0.00 0.00 +0.254 C ATOM 45 O LIG 1 -9.846 4.058 -0.556 0.00 0.00 -0.270 OA ATOM 46 O LIG 1 -8.778 -0.167 0.876 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 -7.774 2.954 -0.219 0.00 0.00 +0.050 A ATOM 48 C LIG 1 -6.800 3.854 -0.609 0.00 0.00 +0.015 A ATOM 49 C LIG 1 -5.465 3.430 -0.529 0.00 0.00 +0.017 A BRANCH 43 50 ATOM 50 C LIG 1 -11.137 1.574 0.352 0.00 0.00 +0.171 C ATOM 51 C LIG 1 -11.501 0.704 -0.856 0.00 0.00 +0.240 C ATOM 52 O LIG 1 -10.841 0.668 -1.895 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 -12.661 -0.029 -0.744 0.00 0.00 -0.255 N ATOM 54 H LIG 1 -12.865 -0.639 -1.525 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 -13.360 -0.297 0.406 0.00 0.00 +0.219 C ATOM 56 O LIG 1 -14.202 -1.189 0.448 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 -13.053 0.582 1.595 0.00 0.00 +0.098 C ATOM 58 C LIG 1 -11.569 0.904 1.655 0.00 0.00 +0.041 C ENDBRANCH 43 50 ENDBRANCH 38 39 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 12