REMARK Name = BDB011319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.987 -0.809 0.275 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.148 0.227 -0.164 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.093 -0.021 0.348 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.445 0.601 0.327 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.158 -0.290 1.311 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.327 -1.364 1.743 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.571 -2.293 2.494 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.049 -1.134 1.132 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.238 -1.662 1.083 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.469 -0.075 1.750 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.179 -0.991 2.440 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.488 -0.782 2.853 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.161 -1.855 3.571 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.187 0.393 2.574 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.356 0.590 2.899 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.399 1.431 1.841 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.147 2.946 1.505 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.132 1.191 1.474 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.102 0.571 -1.048 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.519 1.767 -1.658 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.131 1.754 -2.915 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.333 0.545 -3.575 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.081 0.531 -5.123 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.930 -0.651 -2.990 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.320 -0.639 -1.733 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 6.013 -1.263 -0.724 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.718 -0.291 0.147 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 4.417 -0.159 0.469 0.00 0.00 +0.230 A ATOM 29 C LIG 1 3.404 -0.943 -0.064 0.00 0.00 +0.078 A ATOM 30 C LIG 1 3.837 -1.913 -0.945 0.00 0.00 +0.131 A ATOM 31 N LIG 1 5.126 -2.093 -1.298 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 7.638 -2.440 -1.918 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.352 -1.369 -1.030 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 4.049 0.836 1.361 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 5.158 1.513 1.942 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.570 1.341 -1.017 0.00 0.00 +0.081 C ATOM 37 C LIG 1 1.222 1.104 -2.484 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.096 2.707 -0.521 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6