REMARK Name = BDB056065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.480 -0.193 -0.704 0.00 0.00 -0.296 N ATOM 2 H LIG 1 -0.383 0.357 -0.669 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.435 0.377 -1.573 0.00 0.00 +0.129 A ATOM 4 N LIG 1 2.369 -0.385 -2.167 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 3.275 0.222 -2.951 0.00 0.00 +0.196 A ATOM 6 N LIG 1 3.332 1.534 -3.187 0.00 0.00 -0.210 NA ATOM 7 C LIG 1 2.399 2.255 -2.559 0.00 0.00 +0.135 A ATOM 8 CL LIG 1 2.494 3.944 -2.852 0.00 0.00 -0.062 Cl ATOM 9 C LIG 1 1.428 1.745 -1.735 0.00 0.00 +0.084 A BRANCH 5 10 ATOM 10 S LIG 1 4.506 -0.810 -3.708 0.00 0.00 -0.050 S BRANCH 10 11 ATOM 11 C LIG 1 5.892 -0.467 -2.644 0.00 0.00 +0.016 A ATOM 12 C LIG 1 5.877 -0.837 -1.296 0.00 0.00 +0.017 A ATOM 13 C LIG 1 6.980 -0.569 -0.478 0.00 0.00 +0.024 A ATOM 14 C LIG 1 8.118 0.065 -0.994 0.00 0.00 +0.033 A ATOM 15 C LIG 1 8.133 0.424 -2.342 0.00 0.00 +0.024 A ATOM 16 C LIG 1 7.028 0.158 -3.162 0.00 0.00 +0.017 A BRANCH 14 17 ATOM 17 N LIG 1 9.183 0.298 -0.101 0.00 0.00 -0.285 N ATOM 18 H LIG 1 9.035 -0.006 0.850 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 10.399 0.891 -0.375 0.00 0.00 +0.220 C ATOM 20 O LIG 1 10.779 1.318 -1.456 0.00 0.00 -0.275 OA BRANCH 19 21 ATOM 21 C LIG 1 11.338 1.011 0.785 0.00 0.00 +0.075 C ATOM 22 C LIG 1 10.868 1.296 2.193 0.00 0.00 +0.013 C ATOM 23 C LIG 1 11.453 -0.047 1.858 0.00 0.00 +0.013 C ENDBRANCH 19 21 ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 3 BRANCH 1 25 ATOM 24 C LIG 1 -0.795 -2.029 0.335 0.00 0.00 +0.149 A ATOM 25 C LIG 1 0.357 -1.472 -0.272 0.00 0.00 +0.081 A ATOM 26 C LIG 1 1.268 -2.496 -0.291 0.00 0.00 +0.129 A ATOM 27 N LIG 1 0.637 -3.570 0.266 0.00 0.00 -0.282 N ATOM 28 H LIG 1 1.008 -4.505 0.402 0.00 0.00 +0.188 HD ATOM 29 N LIG 1 -0.624 -3.316 0.672 0.00 0.00 -0.169 NA BRANCH 24 35 ATOM 30 C LIG 1 -6.293 0.208 1.647 0.00 0.00 -0.031 A ATOM 31 C LIG 1 -5.523 -0.966 1.745 0.00 0.00 +0.032 A ATOM 32 C LIG 1 -4.218 -0.916 1.248 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -3.658 0.223 0.678 0.00 0.00 +0.090 A ATOM 34 N LIG 1 -2.363 -0.009 0.274 0.00 0.00 -0.226 NA ATOM 35 C LIG 1 -2.131 -1.269 0.590 0.00 0.00 +0.161 A ATOM 36 C LIG 1 -4.426 1.392 0.591 0.00 0.00 +0.030 A ATOM 37 N LIG 1 -3.220 -1.851 1.177 0.00 0.00 -0.337 N ATOM 38 H LIG 1 -3.251 -2.810 1.491 0.00 0.00 +0.167 HD ATOM 39 C LIG 1 -5.738 1.370 1.082 0.00 0.00 +0.007 A BRANCH 30 40 ATOM 40 C LIG 1 -7.715 0.229 2.185 0.00 0.00 +0.119 C BRANCH 40 41 ATOM 41 N LIG 1 -8.707 0.707 1.200 0.00 0.00 -0.299 NA BRANCH 41 43 ATOM 42 C LIG 1 -8.785 0.419 -1.242 0.00 0.00 +0.020 C ATOM 43 C LIG 1 -8.899 -0.270 0.112 0.00 0.00 +0.081 C ENDBRANCH 41 43 BRANCH 41 44 ATOM 44 C LIG 1 -9.967 1.030 1.892 0.00 0.00 +0.081 C ATOM 45 C LIG 1 -10.986 1.743 1.010 0.00 0.00 +0.020 C ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 24 35 ENDBRANCH 1 25 TORSDOF 11