REMARK Name = BDB006253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.897 -0.772 0.452 0.00 0.00 -0.229 N ATOM 2 C LIG 1 1.225 0.107 -0.422 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.086 -0.325 -0.393 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.445 -0.068 -0.939 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.256 -1.072 -0.203 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.474 -1.911 0.632 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.806 -2.920 1.233 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.133 -1.380 0.506 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.044 -1.663 1.043 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.634 -1.180 -0.328 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.468 -1.512 0.904 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -3.987 -1.434 2.032 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.817 -1.801 0.671 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.651 -2.171 1.803 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.419 -1.560 -0.552 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.711 -1.109 -1.593 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.461 -0.781 -3.107 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.286 -0.928 -1.478 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.806 1.374 -0.615 0.00 0.00 -0.019 A ATOM 20 C LIG 1 -1.951 2.347 -1.634 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -1.760 2.020 -3.091 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -2.301 3.665 -1.289 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -2.501 4.026 0.042 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -2.925 5.646 0.434 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -2.362 3.083 1.051 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.020 1.770 0.726 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 30 ATOM 27 C LIG 1 5.900 -1.387 1.044 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.136 -1.259 2.135 0.00 0.00 -0.158 NA ATOM 29 C LIG 1 3.819 -1.056 1.926 0.00 0.00 +0.247 A ATOM 30 C LIG 1 3.272 -0.944 0.665 0.00 0.00 +0.145 A ATOM 31 C LIG 1 4.141 -1.115 -0.385 0.00 0.00 +0.149 A ATOM 32 N LIG 1 5.463 -1.323 -0.226 0.00 0.00 -0.201 NA BRANCH 27 34 ATOM 33 C LIG 1 8.010 -1.783 0.125 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.238 -1.590 1.302 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.015 -0.816 3.021 0.00 0.00 -0.478 OA ATOM 36 C LIG 1 3.594 -1.239 4.251 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.777 1.337 -1.104 0.00 0.00 +0.032 C ATOM 38 C LIG 1 2.272 1.064 -2.522 0.00 0.00 +0.014 C ATOM 39 C LIG 1 2.793 2.124 -0.280 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6