REMARK Name = BDB041146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.292 -1.024 0.162 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.221 -1.292 0.999 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.059 -2.444 0.983 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.665 -1.252 0.383 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.570 -0.351 -0.040 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.873 -0.633 0.170 0.00 0.00 +0.169 A ATOM 7 N LIG 1 -4.339 -1.733 0.792 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.409 -2.621 1.188 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.843 0.357 -0.259 0.00 0.00 +0.102 A ATOM 10 C LIG 1 -4.919 1.624 0.322 0.00 0.00 +0.062 A ATOM 11 N LIG 1 -5.826 2.545 -0.101 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 -6.655 2.187 -1.088 0.00 0.00 +0.225 A ATOM 13 N LIG 1 -6.670 1.006 -1.707 0.00 0.00 -0.201 NA ATOM 14 C LIG 1 -5.756 0.113 -1.275 0.00 0.00 +0.229 A BRANCH 10 15 ATOM 15 C LIG 1 -3.993 2.052 1.449 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -4.135 1.434 2.822 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -4.531 2.862 2.607 0.00 0.00 +0.010 C ENDBRANCH 10 15 BRANCH 14 18 ATOM 18 O LIG 1 -5.695 -1.117 -1.909 0.00 0.00 -0.479 OA ATOM 19 C LIG 1 -6.690 -1.298 -2.910 0.00 0.00 +0.279 C ENDBRANCH 14 18 ENDBRANCH 6 9 BRANCH 3 21 ATOM 20 C LIG 1 -0.818 -4.268 0.375 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -1.165 -3.373 1.436 0.00 0.00 -0.490 OA ENDBRANCH 3 21 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 0.040 0.319 -0.288 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 C LIG 1 1.544 0.434 -0.390 0.00 0.00 -0.030 A ATOM 24 C LIG 1 2.225 -0.144 -1.471 0.00 0.00 +0.006 A ATOM 25 C LIG 1 3.615 -0.053 -1.565 0.00 0.00 +0.012 A ATOM 26 C LIG 1 4.352 0.600 -0.571 0.00 0.00 +0.018 A ATOM 27 C LIG 1 3.675 1.188 0.504 0.00 0.00 +0.012 A ATOM 28 C LIG 1 2.282 1.100 0.598 0.00 0.00 +0.006 A BRANCH 26 29 ATOM 29 C LIG 1 5.808 0.668 -0.683 0.00 0.00 +0.143 A ATOM 30 N LIG 1 6.698 0.154 0.235 0.00 0.00 -0.302 N ATOM 31 C LIG 1 7.967 0.404 -0.213 0.00 0.00 +0.122 A ATOM 32 C LIG 1 7.821 1.050 -1.427 0.00 0.00 +0.162 A ATOM 33 N LIG 1 6.466 1.188 -1.702 0.00 0.00 -0.223 NA BRANCH 32 34 ATOM 34 C LIG 1 8.887 1.548 -2.360 0.00 0.00 +0.436 C ATOM 35 F LIG 1 10.126 1.126 -1.984 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.940 2.906 -2.399 0.00 0.00 -0.164 F ATOM 37 F LIG 1 8.706 1.119 -3.637 0.00 0.00 -0.164 F ENDBRANCH 32 34 BRANCH 30 38 ATOM 38 C LIG 1 6.355 -0.576 1.438 0.00 0.00 +0.339 C ATOM 39 F LIG 1 7.450 -1.169 1.988 0.00 0.00 -0.225 F ENDBRANCH 30 38 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 10