REMARK Name = BDB010718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.725 -0.451 -1.556 0.00 0.00 -0.307 N ATOM 2 C LIG 1 0.387 -1.785 -1.490 0.00 0.00 +0.129 A ATOM 3 C LIG 1 1.607 -2.429 -1.388 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.754 -3.754 -1.228 0.00 0.00 -0.200 NA ATOM 5 C LIG 1 0.563 -4.382 -1.167 0.00 0.00 +0.242 A ATOM 6 N LIG 1 -0.669 -3.845 -1.274 0.00 0.00 -0.205 NA ATOM 7 N LIG 1 2.649 -1.559 -1.488 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -0.795 -2.517 -1.455 0.00 0.00 +0.149 A ATOM 9 C LIG 1 2.104 -0.371 -1.625 0.00 0.00 +0.201 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 2.756 0.817 -1.800 0.00 0.00 -0.289 N ATOM 11 C LIG 1 4.130 0.873 -1.194 0.00 0.00 +0.132 C ATOM 12 C LIG 1 5.010 1.927 -1.920 0.00 0.00 +0.187 C ATOM 13 O LIG 1 5.195 1.652 -3.320 0.00 0.00 -0.376 OA ATOM 14 C LIG 1 4.061 1.006 -3.915 0.00 0.00 +0.179 C ATOM 15 C LIG 1 2.741 1.323 -3.198 0.00 0.00 +0.136 C BRANCH 11 16 ATOM 16 C LIG 1 4.026 1.144 0.302 0.00 0.00 -0.025 A ATOM 17 C LIG 1 3.729 2.417 0.814 0.00 0.00 +0.005 A ATOM 18 C LIG 1 3.632 2.628 2.192 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.819 1.569 3.076 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.098 0.296 2.584 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.197 0.084 1.208 0.00 0.00 +0.005 A ENDBRANCH 11 16 ENDBRANCH 9 10 BRANCH 5 22 ATOM 22 C LIG 1 0.657 -5.872 -0.972 0.00 0.00 +0.375 C ATOM 23 O LIG 1 -0.281 -6.647 -0.903 0.00 0.00 -0.242 OA BRANCH 22 24 ATOM 24 O LIG 1 1.958 -6.270 -0.882 0.00 0.00 -0.475 OA ATOM 25 H LIG 1 2.556 -5.489 -0.964 0.00 0.00 +0.296 HD ENDBRANCH 22 24 ENDBRANCH 5 22 BRANCH 8 26 ATOM 26 N LIG 1 -2.047 -1.925 -1.609 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -2.051 -1.350 -2.444 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.229 -2.795 -1.505 0.00 0.00 +0.072 C ATOM 29 C LIG 1 -4.384 -2.102 -2.236 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 -3.555 -3.074 -0.030 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -3.940 -1.905 0.924 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -4.809 -2.923 1.693 0.00 0.00 +0.001 C ATOM 33 C LIG 1 -4.906 -3.729 0.380 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 1 34 ATOM 34 C LIG 1 -0.199 0.669 -1.485 0.00 0.00 +0.128 C BRANCH 34 38 ATOM 35 C LIG 1 -1.109 3.293 1.733 0.00 0.00 -0.011 C ATOM 36 C LIG 1 -1.608 3.266 0.273 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -2.020 1.866 -0.172 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -0.852 0.860 -0.099 0.00 0.00 +0.009 C ATOM 39 C LIG 1 0.193 1.266 0.955 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -0.458 1.959 2.146 0.00 0.00 +0.004 C BRANCH 35 42 ATOM 41 C LIG 1 -1.783 3.866 4.135 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -2.245 3.691 2.695 0.00 0.00 -0.000 C ENDBRANCH 35 42 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 10