REMARK Name = BDB038044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.224 -2.498 -0.546 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.986 -3.232 -0.812 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.086 -2.283 -1.397 0.00 0.00 +0.104 C ATOM 4 N LIG 1 -0.483 -1.209 -0.456 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 0.685 -0.754 0.341 0.00 0.00 +0.104 C ATOM 6 C LIG 1 2.084 -1.072 -0.252 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.432 -3.197 0.889 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.291 -4.524 1.281 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.545 -5.422 2.045 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.088 -5.116 0.991 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.071 -4.477 0.384 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.250 -3.184 0.072 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.405 -2.538 0.313 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.669 -2.541 1.147 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.424 -3.220 1.095 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.921 1.714 0.009 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.982 2.874 -0.245 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.449 3.979 -0.526 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.611 2.634 -0.153 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.703 3.738 -0.422 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.085 1.355 0.187 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.966 0.297 0.421 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.473 -0.980 0.739 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.096 -1.241 0.808 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.230 -0.166 0.617 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.711 1.112 0.299 0.00 0.00 +0.028 A ATOM 27 C LIG 1 10.408 0.513 0.322 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 12.271 2.002 -0.115 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 13.208 0.959 0.111 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 15.495 -0.791 0.762 0.00 0.00 +0.128 C ATOM 31 N LIG 1 15.650 0.527 0.203 0.00 0.00 -0.316 N ATOM 32 H LIG 1 16.581 0.914 0.092 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 14.655 1.425 -0.086 0.00 0.00 +0.250 C ATOM 34 O LIG 1 14.972 2.542 -0.490 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -1.393 -0.148 -0.995 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -1.925 0.682 0.197 0.00 0.00 +0.028 C ATOM 37 C LIG 1 -0.600 0.811 -1.924 0.00 0.00 +0.028 C BRANCH 35 38 ATOM 38 C LIG 1 -2.609 -0.786 -1.806 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -3.428 -1.848 -1.028 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -4.670 -1.327 -0.308 0.00 0.00 +0.105 C ATOM 41 N LIG 1 -5.488 -0.551 -1.249 0.00 0.00 -0.330 N ATOM 42 C LIG 1 -4.806 0.629 -1.775 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -3.561 0.191 -2.546 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 -6.824 -0.413 -0.838 0.00 0.00 +0.030 A ATOM 45 C LIG 1 -7.379 0.806 -0.406 0.00 0.00 +0.029 A ATOM 46 C LIG 1 -8.715 0.849 -0.034 0.00 0.00 -0.016 A ATOM 47 C LIG 1 -9.538 2.001 0.436 0.00 0.00 +0.144 C ATOM 48 N LIG 1 -10.825 1.381 0.730 0.00 0.00 -0.282 N ATOM 49 C LIG 1 -10.859 0.052 0.329 0.00 0.00 +0.248 C ATOM 50 O LIG 1 -11.808 -0.706 0.299 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -9.499 -0.298 -0.095 0.00 0.00 +0.042 A ATOM 52 C LIG 1 -9.006 -1.514 -0.516 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -7.660 -1.561 -0.885 0.00 0.00 +0.024 A BRANCH 48 54 ATOM 54 C LIG 1 -12.017 2.187 0.985 0.00 0.00 +0.163 C ATOM 55 C LIG 1 -12.718 2.567 -0.331 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -12.123 2.715 -1.398 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -14.061 2.852 -0.242 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -14.526 3.062 -1.114 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -14.873 2.758 0.860 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -16.081 2.960 0.777 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -14.191 2.458 2.173 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -13.001 1.538 1.960 0.00 0.00 +0.041 C ENDBRANCH 48 54 ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 4 35 TORSDOF 10