REMARK Name = BDB011322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.061 -0.410 0.941 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.163 0.033 -0.043 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.036 -0.564 0.217 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.411 -0.585 -0.365 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.026 -1.658 0.492 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.143 -2.103 1.508 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.320 -2.924 2.393 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.092 -1.408 1.279 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.391 -1.311 1.768 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.322 -2.145 0.299 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.032 -1.952 -1.038 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -3.493 -1.468 -2.029 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.335 -2.390 -1.119 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -5.789 -2.253 -2.015 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -5.991 -3.043 -0.111 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -5.370 -3.274 1.050 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.165 -4.098 2.334 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.016 -2.810 1.248 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 4.478 -0.423 0.219 0.00 0.00 +0.228 A ATOM 20 C LIG 1 3.458 0.009 1.051 0.00 0.00 +0.078 A ATOM 21 C LIG 1 3.869 0.870 2.044 0.00 0.00 +0.129 A ATOM 22 N LIG 1 5.142 1.290 2.202 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 6.039 0.804 1.341 0.00 0.00 +0.216 A ATOM 24 N LIG 1 5.763 -0.024 0.333 0.00 0.00 -0.179 NA BRANCH 23 25 ATOM 25 N LIG 1 7.342 1.231 1.478 0.00 0.00 -0.327 N ATOM 26 H LIG 1 7.827 1.173 0.595 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 7.368 2.111 1.972 0.00 0.00 +0.145 HD ENDBRANCH 23 25 BRANCH 19 29 ATOM 28 C LIG 1 5.264 -1.808 -1.506 0.00 0.00 +0.279 C ATOM 29 O LIG 1 4.138 -1.284 -0.811 0.00 0.00 -0.479 OA ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 4 30 ATOM 30 C LIG 1 -2.139 0.746 -0.204 0.00 0.00 -0.021 A ATOM 31 C LIG 1 -2.672 1.397 -1.328 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.349 2.614 -1.202 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -3.505 3.203 0.055 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -2.984 2.567 1.184 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -2.309 1.349 1.056 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -4.199 4.451 0.185 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -4.759 5.462 0.288 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 1.493 0.967 -1.121 0.00 0.00 +0.081 C ATOM 39 C LIG 1 1.084 2.398 -0.783 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.982 0.530 -2.494 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7