REMARK Name = BDB038157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.356 -1.074 3.328 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.421 -2.068 2.256 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.108 -2.086 1.465 0.00 0.00 +0.024 C ATOM 4 C LIG 1 1.093 -2.290 2.408 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.089 -1.239 3.533 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.252 -1.244 4.270 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.091 1.639 1.744 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -2.510 2.750 2.337 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -2.968 4.368 1.971 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -1.522 2.496 3.255 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.119 1.257 3.595 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -1.712 0.222 2.980 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -2.679 0.395 2.063 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -4.178 1.831 0.850 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -4.026 2.657 0.280 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -8.767 0.303 -2.879 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.004 -1.091 -2.350 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.020 -1.683 -2.721 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.062 -1.641 -1.473 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -7.056 -0.810 -0.870 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -6.907 0.510 -1.311 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -5.931 1.353 -0.745 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -5.077 0.913 0.276 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -5.269 -0.385 0.744 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -6.230 -1.237 0.176 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -7.770 1.037 -2.363 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -8.223 -3.050 -1.047 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -9.305 -3.194 0.024 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -8.463 -4.027 -2.209 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -9.645 0.711 -3.869 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -9.636 2.063 -4.298 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -12.112 3.254 -1.678 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -11.428 2.529 -2.716 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -11.591 1.529 -2.801 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -10.271 3.019 -3.288 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -9.800 4.126 -3.044 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 2.438 -2.427 1.655 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 2.756 -1.454 0.596 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 2.932 -0.084 1.095 0.00 0.00 +0.085 C ATOM 40 C LIG 1 3.791 0.793 0.180 0.00 0.00 +0.023 C ATOM 41 C LIG 1 5.215 0.224 -0.006 0.00 0.00 +0.022 C ATOM 42 C LIG 1 5.226 -1.302 0.189 0.00 0.00 +0.023 C ATOM 43 C LIG 1 3.890 -1.913 -0.228 0.00 0.00 +0.085 C BRANCH 41 44 ATOM 44 C LIG 1 6.304 0.866 0.840 0.00 0.00 -0.031 A ATOM 45 C LIG 1 7.633 0.913 0.414 0.00 0.00 +0.053 A ATOM 46 C LIG 1 8.293 0.434 -0.813 0.00 0.00 +0.255 C ATOM 47 N LIG 1 9.631 0.702 -0.682 0.00 0.00 -0.222 N ATOM 48 C LIG 1 9.895 1.376 0.475 0.00 0.00 +0.255 C ATOM 49 O LIG 1 10.949 1.833 0.874 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 7.736 -0.104 -1.752 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 8.630 1.485 1.194 0.00 0.00 +0.050 A ATOM 52 C LIG 1 8.384 2.040 2.433 0.00 0.00 +0.014 A ATOM 53 C LIG 1 7.071 1.998 2.894 0.00 0.00 +0.001 A ATOM 54 C LIG 1 6.051 1.416 2.114 0.00 0.00 +0.005 A BRANCH 47 55 ATOM 55 C LIG 1 10.591 0.478 -1.753 0.00 0.00 +0.171 C ATOM 56 C LIG 1 10.852 1.794 -2.492 0.00 0.00 +0.240 C ATOM 57 O LIG 1 10.074 2.748 -2.498 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 12.014 1.842 -3.233 0.00 0.00 -0.255 N ATOM 59 H LIG 1 12.186 2.709 -3.723 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 13.046 0.936 -3.240 0.00 0.00 +0.219 C ATOM 61 O LIG 1 14.078 1.155 -3.867 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 12.814 -0.355 -2.490 0.00 0.00 +0.098 C ATOM 63 C LIG 1 11.910 -0.136 -1.287 0.00 0.00 +0.041 C ENDBRANCH 47 55 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11