REMARK Name = BDB006695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.823 -0.744 0.220 0.00 0.00 -0.253 N ATOM 2 C LIG 1 0.158 0.062 -0.575 0.00 0.00 +0.146 C ATOM 3 C LIG 1 1.452 -0.524 -0.161 0.00 0.00 +0.030 A ATOM 4 C LIG 1 1.248 -1.510 0.788 0.00 0.00 +0.153 A ATOM 5 N LIG 1 2.369 -2.079 1.206 0.00 0.00 -0.166 NA ATOM 6 N LIG 1 3.336 -1.428 0.492 0.00 0.00 -0.262 N ATOM 7 C LIG 1 2.808 -0.482 -0.391 0.00 0.00 +0.043 A ATOM 8 C LIG 1 3.578 0.361 -1.337 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -0.160 -1.683 1.072 0.00 0.00 +0.272 C ATOM 10 O LIG 1 -0.638 -2.479 1.865 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 19 ATOM 11 C LIG 1 -4.612 1.486 -2.105 0.00 0.00 +0.047 C ATOM 12 C LIG 1 -4.112 0.515 -1.065 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -5.003 -0.229 -0.231 0.00 0.00 +0.164 A ATOM 14 N LIG 1 -4.457 -1.099 0.692 0.00 0.00 -0.285 N ATOM 15 C LIG 1 -5.538 -1.665 1.334 0.00 0.00 +0.135 A ATOM 16 N LIG 1 -6.651 -1.169 0.830 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -5.433 -2.670 2.415 0.00 0.00 +0.088 C ATOM 18 C LIG 1 -3.090 -1.289 0.860 0.00 0.00 +0.118 A ATOM 19 C LIG 1 -2.207 -0.607 0.101 0.00 0.00 +0.055 A ATOM 20 N LIG 1 -6.315 -0.268 -0.152 0.00 0.00 -0.129 NA ATOM 21 C LIG 1 -2.781 0.318 -0.894 0.00 0.00 +0.032 A ENDBRANCH 1 19 BRANCH 2 22 ATOM 22 C LIG 1 0.230 1.532 -0.196 0.00 0.00 -0.022 A ATOM 23 C LIG 1 0.444 2.493 -1.203 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.516 3.853 -0.892 0.00 0.00 +0.020 A ATOM 25 C LIG 1 0.376 4.270 0.429 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 0.466 5.945 0.810 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 0.165 3.339 1.441 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.094 1.978 1.132 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 6 29 ATOM 29 C LIG 1 4.747 -1.806 0.755 0.00 0.00 +0.135 C ATOM 30 C LIG 1 5.722 -0.653 0.980 0.00 0.00 +0.109 C ATOM 31 N LIG 1 6.292 -0.883 -0.359 0.00 0.00 -0.312 NA ATOM 32 H LIG 1 7.310 -0.954 -0.382 0.00 0.00 +0.122 HD ATOM 33 C LIG 1 5.582 -2.169 -0.470 0.00 0.00 +0.109 C ENDBRANCH 6 29 TORSDOF 3