REMARK Name = BDB016890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.012 -0.914 1.293 0.00 0.00 +0.144 A ATOM 2 N LIG 1 2.198 0.198 1.087 0.00 0.00 -0.339 N ATOM 3 H LIG 1 2.507 1.159 1.179 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 0.987 -0.280 0.731 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -0.334 0.227 0.351 0.00 0.00 +0.161 C ATOM 6 N LIG 1 -1.049 -1.080 0.104 0.00 0.00 -0.252 N ATOM 7 C LIG 1 -0.175 -2.204 0.311 0.00 0.00 +0.272 C ATOM 8 O LIG 1 -0.400 -3.399 0.207 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 1.087 -1.629 0.706 0.00 0.00 +0.149 A ATOM 10 N LIG 1 2.331 -2.038 1.060 0.00 0.00 -0.223 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.411 -1.149 -0.203 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -3.213 -0.062 -0.205 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -4.562 -0.183 -0.523 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -5.172 -1.381 -0.842 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -6.448 -1.173 -1.083 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -6.694 0.171 -0.932 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -4.366 -2.561 -0.864 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -4.930 -3.912 -1.221 0.00 0.00 +0.047 C ATOM 19 C LIG 1 -5.563 0.762 -0.602 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -5.369 2.207 -0.355 0.00 0.00 +0.088 C ATOM 21 C LIG 1 -3.051 -2.427 -0.556 0.00 0.00 +0.032 A ENDBRANCH 6 11 BRANCH 5 22 ATOM 22 C LIG 1 -0.263 1.152 -0.851 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -0.081 0.664 -2.157 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -0.003 1.542 -3.242 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -0.097 2.915 -3.031 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 0.006 3.993 -4.366 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -0.262 3.420 -1.744 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.340 2.543 -0.657 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 30 ATOM 29 C LIG 1 5.131 0.360 1.867 0.00 0.00 +0.225 A ATOM 30 C LIG 1 4.417 -0.834 1.710 0.00 0.00 +0.079 A ATOM 31 C LIG 1 5.114 -2.021 1.978 0.00 0.00 +0.018 A ATOM 32 C LIG 1 6.443 -1.983 2.390 0.00 0.00 +0.021 A ATOM 33 C LIG 1 7.049 -0.747 2.522 0.00 0.00 +0.114 A ATOM 34 N LIG 1 6.425 0.423 2.270 0.00 0.00 -0.221 NA BRANCH 29 36 ATOM 35 C LIG 1 5.330 2.693 1.678 0.00 0.00 +0.279 C ATOM 36 O LIG 1 4.472 1.555 1.614 0.00 0.00 -0.479 OA ENDBRANCH 29 36 ENDBRANCH 1 30 TORSDOF 4