REMARK Name = BDB056114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.772 -2.743 -2.438 0.00 0.00 -0.328 N ATOM 2 H LIG 1 -1.506 -1.897 -1.942 0.00 0.00 +0.147 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.463 -3.640 -1.619 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -3.174 -3.235 -0.476 0.00 0.00 +0.088 A ATOM 5 C LIG 1 -3.819 -4.233 0.236 0.00 0.00 +0.233 A ATOM 6 O LIG 1 -4.472 -3.700 1.300 0.00 0.00 -0.436 OA ATOM 7 C LIG 1 -4.268 -2.345 1.299 0.00 0.00 +0.146 A ATOM 8 N LIG 1 -3.833 -5.546 -0.028 0.00 0.00 -0.200 NA ATOM 9 C LIG 1 -3.135 -5.824 -1.133 0.00 0.00 +0.227 A ATOM 10 C LIG 1 -3.458 -2.013 0.216 0.00 0.00 +0.041 A ATOM 11 N LIG 1 -2.466 -4.963 -1.924 0.00 0.00 -0.220 NA BRANCH 7 12 ATOM 12 C LIG 1 -4.929 -1.637 2.403 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -6.002 -2.236 3.089 0.00 0.00 +0.011 A ATOM 14 C LIG 1 -6.643 -1.584 4.149 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -6.222 -0.318 4.542 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.160 0.292 3.879 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -4.518 -0.363 2.822 0.00 0.00 +0.011 A ENDBRANCH 7 12 BRANCH 10 18 ATOM 18 C LIG 1 -3.056 -0.667 -0.132 0.00 0.00 -0.014 A ATOM 19 C LIG 1 -1.770 -0.211 0.188 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -1.390 1.092 -0.142 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -2.282 1.935 -0.808 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.558 1.480 -1.138 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -3.946 0.181 -0.801 0.00 0.00 +0.008 A ENDBRANCH 10 18 ENDBRANCH 1 3 BRANCH 1 24 ATOM 24 C LIG 1 -0.718 -3.327 -3.263 0.00 0.00 +0.107 C BRANCH 24 25 ATOM 25 C LIG 1 0.181 -2.233 -3.864 0.00 0.00 +0.054 C BRANCH 25 29 ATOM 26 C LIG 1 2.389 0.159 -0.987 0.00 0.00 +0.035 A ATOM 27 C LIG 1 2.380 -1.238 -0.887 0.00 0.00 +0.023 A ATOM 28 C LIG 1 1.680 -2.016 -1.814 0.00 0.00 +0.005 A ATOM 29 C LIG 1 0.956 -1.411 -2.852 0.00 0.00 -0.046 A ATOM 30 C LIG 1 0.992 -0.016 -2.966 0.00 0.00 +0.005 A ATOM 31 C LIG 1 1.704 0.762 -2.043 0.00 0.00 +0.023 A BRANCH 26 34 ATOM 32 O LIG 1 2.610 3.087 -0.495 0.00 0.00 -0.252 OA ATOM 33 C LIG 1 3.184 2.233 0.169 0.00 0.00 +0.304 C ATOM 34 N LIG 1 3.103 0.867 0.001 0.00 0.00 -0.269 N ATOM 35 H LIG 1 3.534 0.313 0.727 0.00 0.00 +0.156 HD ATOM 36 N LIG 1 3.997 2.543 1.240 0.00 0.00 -0.295 N ATOM 37 H LIG 1 4.707 1.868 1.479 0.00 0.00 +0.151 HD BRANCH 36 38 ATOM 38 C LIG 1 4.317 3.918 1.562 0.00 0.00 +0.141 C BRANCH 38 39 ATOM 39 C LIG 1 5.724 4.251 1.138 0.00 0.00 -0.030 A ATOM 40 C LIG 1 6.007 4.534 -0.206 0.00 0.00 +0.005 A ATOM 41 C LIG 1 7.312 4.819 -0.609 0.00 0.00 +0.000 A ATOM 42 C LIG 1 8.347 4.817 0.325 0.00 0.00 +0.000 A ATOM 43 C LIG 1 8.080 4.529 1.663 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.774 4.246 2.068 0.00 0.00 +0.005 A ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 26 34 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9