REMARK Name = BDB022297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.000 -0.704 -0.143 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -0.294 0.553 -0.514 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.890 0.511 -1.276 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.502 1.728 -1.621 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.977 2.955 -1.202 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.177 3.014 -0.425 0.00 0.00 +0.032 A ATOM 7 N LIG 1 1.439 -0.755 -1.663 0.00 0.00 -0.308 N ATOM 8 C LIG 1 0.787 -1.940 -1.351 0.00 0.00 +0.254 A ATOM 9 O LIG 1 1.163 -3.057 -1.706 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 -0.794 1.806 -0.089 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -0.448 -1.854 -0.548 0.00 0.00 +0.093 A ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 -2.196 -0.567 0.570 0.00 0.00 -0.331 N ATOM 13 H LIG 1 -2.826 0.010 0.005 0.00 0.00 +0.147 HD BRANCH 12 15 ATOM 14 C LIG 1 -4.178 -0.930 1.933 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -3.018 -1.640 1.197 0.00 0.00 +0.086 C ATOM 16 C LIG 1 -2.192 -2.385 2.262 0.00 0.00 +0.039 C BRANCH 15 17 ATOM 17 C LIG 1 -3.650 -2.567 0.143 0.00 0.00 +0.151 A ATOM 18 N LIG 1 -3.624 -3.901 0.347 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 -4.169 -4.671 -0.614 0.00 0.00 +0.114 A ATOM 20 C LIG 1 -4.745 -4.169 -1.755 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -4.739 -2.801 -1.869 0.00 0.00 +0.114 A ATOM 22 N LIG 1 -4.210 -1.980 -0.943 0.00 0.00 -0.238 NA ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.630 4.265 0.034 0.00 0.00 -0.313 N ATOM 24 H LIG 1 -0.383 5.028 -0.593 0.00 0.00 +0.152 HD BRANCH 23 25 ATOM 25 C LIG 1 -1.393 4.627 1.168 0.00 0.00 +0.053 A ATOM 26 C LIG 1 -2.241 5.751 1.149 0.00 0.00 +0.110 A ATOM 27 C LIG 1 -2.997 6.021 2.283 0.00 0.00 +0.148 A ATOM 28 CL LIG 1 -4.074 7.362 2.400 0.00 0.00 -0.061 Cl ATOM 29 N LIG 1 -2.979 5.274 3.410 0.00 0.00 -0.242 NA ATOM 30 C LIG 1 -2.164 4.204 3.410 0.00 0.00 +0.114 A ATOM 31 C LIG 1 -1.372 3.846 2.332 0.00 0.00 +0.044 A BRANCH 26 32 ATOM 32 C LIG 1 -2.324 6.592 -0.002 0.00 0.00 +0.104 C ATOM 33 N LIG 1 -2.339 7.252 -0.957 0.00 0.00 -0.191 NA ENDBRANCH 26 32 ENDBRANCH 23 25 ENDBRANCH 6 23 BRANCH 7 34 ATOM 34 C LIG 1 2.670 -0.857 -2.453 0.00 0.00 +0.129 C BRANCH 34 35 ATOM 35 C LIG 1 3.985 -1.064 -1.659 0.00 0.00 +0.009 C ATOM 36 C LIG 1 4.080 -2.428 -0.965 0.00 0.00 +0.005 C ATOM 37 C LIG 1 5.490 -2.701 -0.427 0.00 0.00 +0.000 C ATOM 38 C LIG 1 6.293 -1.435 -0.134 0.00 0.00 +0.000 C ATOM 39 C LIG 1 5.400 -0.304 0.353 0.00 0.00 +0.000 C ATOM 40 C LIG 1 4.303 0.059 -0.656 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 7 34 TORSDOF 8