REMARK Name = BDB011600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.962 0.511 -0.544 0.00 0.00 +0.150 A ATOM 2 N LIG 1 0.771 0.269 0.155 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.214 0.146 -0.798 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -1.690 -0.050 -0.727 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -2.115 -0.773 -1.973 0.00 0.00 -0.237 N ATOM 6 C LIG 1 -1.508 -0.396 -3.202 0.00 0.00 +0.313 C ATOM 7 N LIG 1 -0.228 0.098 -3.149 0.00 0.00 -0.252 N ATOM 8 H LIG 1 0.270 0.243 -4.015 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -2.015 -0.513 -4.319 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 0.437 0.246 -1.984 0.00 0.00 +0.150 A ATOM 11 N LIG 1 1.740 0.542 -1.850 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.218 -1.681 -1.952 0.00 0.00 +0.105 A ATOM 13 C LIG 1 -4.008 -1.995 -0.671 0.00 0.00 +0.270 A ATOM 14 O LIG 1 -3.728 -1.568 0.444 0.00 0.00 -0.266 OA ATOM 15 N LIG 1 -5.090 -2.838 -0.779 0.00 0.00 -0.326 N ATOM 16 H LIG 1 -5.598 -3.008 0.081 0.00 0.00 +0.168 HD ATOM 17 C LIG 1 -5.457 -3.482 -1.927 0.00 0.00 +0.106 A ATOM 18 C LIG 1 -4.749 -3.295 -3.042 0.00 0.00 +0.059 A ATOM 19 CL LIG 1 -5.165 -4.105 -4.502 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -3.619 -2.394 -3.032 0.00 0.00 +0.050 A ENDBRANCH 5 12 BRANCH 4 21 ATOM 21 C LIG 1 -2.455 1.278 -0.577 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -3.393 1.444 0.457 0.00 0.00 +0.045 A ATOM 23 C LIG 1 -4.108 2.634 0.599 0.00 0.00 +0.142 A ATOM 24 F LIG 1 -4.985 2.738 1.610 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -3.913 3.689 -0.283 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -4.790 5.158 -0.111 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -2.992 3.553 -1.317 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -2.272 2.360 -1.461 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 32 ATOM 29 C LIG 1 5.734 1.289 1.052 0.00 0.00 +0.321 A ATOM 30 N LIG 1 5.220 0.076 1.301 0.00 0.00 -0.159 NA ATOM 31 C LIG 1 4.004 -0.170 0.771 0.00 0.00 +0.231 A ATOM 32 C LIG 1 3.276 0.752 0.039 0.00 0.00 +0.097 A ATOM 33 C LIG 1 3.923 1.952 -0.165 0.00 0.00 +0.133 A ATOM 34 N LIG 1 5.138 2.253 0.339 0.00 0.00 -0.202 NA BRANCH 29 36 ATOM 35 C LIG 1 7.613 0.560 2.232 0.00 0.00 +0.280 C ATOM 36 O LIG 1 6.968 1.632 1.559 0.00 0.00 -0.466 OA ENDBRANCH 29 36 BRANCH 31 37 ATOM 37 O LIG 1 3.429 -1.411 0.987 0.00 0.00 -0.479 OA ATOM 38 C LIG 1 4.305 -2.347 1.607 0.00 0.00 +0.279 C ENDBRANCH 31 37 ENDBRANCH 1 32 BRANCH 2 39 ATOM 39 C LIG 1 0.650 0.189 1.611 0.00 0.00 +0.083 C ATOM 40 C LIG 1 -0.225 1.286 2.208 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.230 -1.200 2.095 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6