REMARK Name = BDB060545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.304 -3.393 1.390 0.00 0.00 +0.161 A ATOM 2 N LIG 1 1.360 -4.136 2.041 0.00 0.00 -0.342 N ATOM 3 H LIG 1 1.522 -5.062 2.415 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 0.206 -3.401 2.079 0.00 0.00 +0.112 A ATOM 5 C LIG 1 0.506 -2.220 1.432 0.00 0.00 +0.089 A ATOM 6 N LIG 1 1.818 -2.228 1.004 0.00 0.00 -0.226 NA ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 4.751 -3.090 0.484 0.00 0.00 +0.082 A ATOM 8 C LIG 1 3.767 -3.867 1.144 0.00 0.00 +0.149 A ATOM 9 N LIG 1 4.233 -5.058 1.544 0.00 0.00 -0.169 NA ATOM 10 N LIG 1 5.518 -5.032 1.131 0.00 0.00 -0.282 N ATOM 11 H LIG 1 6.102 -5.841 1.317 0.00 0.00 +0.188 HD ATOM 12 C LIG 1 5.873 -3.876 0.497 0.00 0.00 +0.129 A BRANCH 7 15 ATOM 13 O LIG 1 6.646 -1.403 -0.957 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 5.503 -1.057 -0.678 0.00 0.00 +0.248 C ATOM 15 N LIG 1 4.559 -1.819 -0.027 0.00 0.00 -0.278 N ATOM 16 H LIG 1 3.604 -1.479 0.078 0.00 0.00 +0.155 HD BRANCH 14 17 ATOM 17 C LIG 1 5.037 0.300 -1.092 0.00 0.00 +0.037 A ATOM 18 C LIG 1 4.063 1.009 -0.371 0.00 0.00 +0.014 A ATOM 19 C LIG 1 3.655 2.275 -0.803 0.00 0.00 +0.021 A ATOM 20 C LIG 1 4.223 2.837 -1.945 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 3.715 4.393 -2.473 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 5.205 2.150 -2.657 0.00 0.00 +0.021 A ATOM 23 C LIG 1 5.615 0.884 -2.228 0.00 0.00 +0.014 A ENDBRANCH 14 17 ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 5 24 ATOM 24 C LIG 1 -0.394 -1.102 1.195 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.587 -0.945 1.912 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -2.428 0.145 1.663 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -2.099 1.098 0.689 0.00 0.00 -0.033 A ATOM 28 C LIG 1 -0.903 0.947 -0.023 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -0.062 -0.142 0.228 0.00 0.00 +0.010 A BRANCH 27 30 ATOM 30 C LIG 1 -3.005 2.286 0.434 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 N LIG 1 -4.396 1.909 0.142 0.00 0.00 -0.298 NA ATOM 32 C LIG 1 -5.283 3.079 0.256 0.00 0.00 +0.085 C ATOM 33 C LIG 1 -6.598 2.946 -0.525 0.00 0.00 +0.015 C ATOM 34 C LIG 1 -7.038 1.494 -0.633 0.00 0.00 +0.002 C ATOM 35 C LIG 1 -5.946 0.638 -1.278 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -4.544 1.250 -1.157 0.00 0.00 +0.085 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 5 24 TORSDOF 6