REMARK Name = BDB049869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.142 0.665 0.937 0.00 0.00 +0.142 A ATOM 2 N LIG 1 -2.381 0.197 0.541 0.00 0.00 -0.276 N ATOM 3 C LIG 1 -3.289 1.127 1.032 0.00 0.00 +0.187 A ATOM 4 N LIG 1 -2.622 2.024 1.743 0.00 0.00 -0.127 NA ATOM 5 N LIG 1 -1.286 1.749 1.664 0.00 0.00 -0.133 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -2.622 -0.984 -0.196 0.00 0.00 +0.068 A ATOM 7 C LIG 1 -3.465 -1.996 0.285 0.00 0.00 +0.065 A ATOM 8 CL LIG 1 -4.164 -1.978 1.866 0.00 0.00 -0.081 Cl ATOM 9 C LIG 1 -3.684 -3.136 -0.494 0.00 0.00 +0.022 A ATOM 10 C LIG 1 -3.063 -3.273 -1.738 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -2.212 -2.274 -2.207 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -1.985 -1.131 -1.439 0.00 0.00 +0.028 A ENDBRANCH 2 6 BRANCH 3 13 ATOM 13 C LIG 1 -4.726 1.187 0.765 0.00 0.00 +0.111 A ATOM 14 N LIG 1 -5.152 0.598 -0.373 0.00 0.00 -0.232 NA ATOM 15 C LIG 1 -6.468 0.680 -0.615 0.00 0.00 +0.221 A ATOM 16 N LIG 1 -7.377 1.290 0.158 0.00 0.00 -0.244 NA ATOM 17 C LIG 1 -6.900 1.875 1.271 0.00 0.00 +0.114 A ATOM 18 C LIG 1 -5.572 1.857 1.625 0.00 0.00 +0.051 A ENDBRANCH 3 13 BRANCH 1 21 ATOM 19 C LIG 1 1.903 1.372 0.661 0.00 0.00 +0.094 C ATOM 20 C LIG 1 1.359 0.368 1.695 0.00 0.00 +0.036 C ATOM 21 C LIG 1 0.246 -0.015 0.688 0.00 0.00 +0.061 C ATOM 22 C LIG 1 1.083 0.654 -0.428 0.00 0.00 +0.036 C BRANCH 19 29 ATOM 23 C LIG 1 6.492 -1.207 -0.262 0.00 0.00 +0.054 A ATOM 24 C LIG 1 6.669 0.174 -0.122 0.00 0.00 +0.046 A ATOM 25 C LIG 1 5.539 0.925 0.119 0.00 0.00 +0.068 A ATOM 26 N LIG 1 5.442 2.297 0.291 0.00 0.00 -0.306 N ATOM 27 H LIG 1 6.185 2.977 0.270 0.00 0.00 +0.170 HD ATOM 28 C LIG 1 4.101 2.639 0.509 0.00 0.00 +0.328 A ATOM 29 N LIG 1 3.356 1.428 0.471 0.00 0.00 -0.289 N ATOM 30 O LIG 1 3.688 3.772 0.689 0.00 0.00 -0.247 OA ATOM 31 C LIG 1 4.260 0.374 0.226 0.00 0.00 +0.070 A ATOM 32 C LIG 1 4.072 -0.986 0.088 0.00 0.00 +0.029 A ATOM 33 C LIG 1 5.203 -1.780 -0.157 0.00 0.00 +0.021 A BRANCH 23 35 ATOM 34 N LIG 1 8.539 -2.732 -0.721 0.00 0.00 -0.191 NA ATOM 35 C LIG 1 7.624 -2.049 -0.514 0.00 0.00 +0.099 C ENDBRANCH 23 35 ENDBRANCH 19 29 ENDBRANCH 1 21 TORSDOF 5