REMARK Name = BDB022669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.701 0.794 0.381 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.078 0.247 0.749 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.843 0.059 0.144 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -1.890 -1.250 0.637 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -2.989 -2.035 0.452 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -2.690 -3.245 1.046 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -1.368 -3.067 1.540 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.063 -1.540 -0.215 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.976 -0.317 -0.671 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -0.868 -1.852 1.290 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.878 0.504 -0.508 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -3.563 -4.460 1.130 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -3.042 -5.586 0.236 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -3.723 -4.949 2.571 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -5.009 0.259 -1.353 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -4.885 1.264 -1.449 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -6.395 -0.165 -1.209 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -7.232 0.432 -2.349 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -7.889 1.752 -1.957 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -7.078 2.453 -1.021 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -7.024 1.801 0.251 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.954 0.278 0.142 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.339 1.926 -0.435 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 3.259 2.980 0.328 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.152 2.333 -0.241 0.00 0.00 +0.028 A ATOM 26 C LIG 1 0.844 2.629 0.179 0.00 0.00 -0.029 A ATOM 27 C LIG 1 0.657 3.564 1.205 0.00 0.00 +0.005 A ATOM 28 C LIG 1 1.753 4.209 1.775 0.00 0.00 +0.002 A ATOM 29 C LIG 1 3.048 3.922 1.335 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 5.768 3.122 0.196 0.00 0.00 +0.238 C ATOM 31 N LIG 1 4.528 2.617 -0.161 0.00 0.00 -0.284 N ATOM 32 H LIG 1 4.543 1.873 -0.862 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 5.950 4.045 0.994 0.00 0.00 -0.273 OA BRANCH 30 36 ATOM 34 C LIG 1 6.242 0.096 -1.215 0.00 0.00 +0.242 C ATOM 35 N LIG 1 7.012 0.939 -0.457 0.00 0.00 -0.286 N ATOM 36 C LIG 1 6.951 2.420 -0.550 0.00 0.00 +0.164 C ATOM 37 C LIG 1 8.326 2.402 0.140 0.00 0.00 +0.051 C ATOM 38 C LIG 1 8.458 0.933 -0.265 0.00 0.00 +0.111 C ATOM 39 O LIG 1 5.225 0.496 -1.785 0.00 0.00 -0.270 OA BRANCH 34 41 ATOM 40 C LIG 1 6.372 -2.003 -2.415 0.00 0.00 +0.017 C ATOM 41 C LIG 1 6.655 -1.337 -1.282 0.00 0.00 +0.004 C ATOM 42 C LIG 1 7.238 -2.011 -0.082 0.00 0.00 +0.048 C ENDBRANCH 34 41 ENDBRANCH 30 36 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9