REMARK Name = BDB022654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.222 0.057 2.154 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.531 -0.656 1.918 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 -3.460 -2.667 -0.720 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -3.643 -1.439 -0.114 0.00 0.00 +0.166 A ATOM 5 N LIG 1 -2.536 -1.238 0.653 0.00 0.00 -0.183 N ATOM 6 C LIG 1 -2.380 -0.069 1.407 0.00 0.00 +0.221 A ATOM 7 N LIG 1 -3.328 0.823 1.358 0.00 0.00 -0.181 NA ATOM 8 C LIG 1 -4.436 0.582 0.570 0.00 0.00 +0.220 A ATOM 9 N LIG 1 -1.619 -2.233 0.601 0.00 0.00 -0.170 NA ATOM 10 N LIG 1 -4.618 -0.497 -0.146 0.00 0.00 -0.195 NA ATOM 11 C LIG 1 -2.194 -3.102 -0.238 0.00 0.00 +0.141 A BRANCH 3 13 ATOM 12 C LIG 1 -4.860 -4.707 -1.114 0.00 0.00 +0.012 C ATOM 13 C LIG 1 -4.387 -3.362 -1.669 0.00 0.00 +0.018 C ATOM 14 C LIG 1 -3.749 -3.545 -3.048 0.00 0.00 +0.012 C ENDBRANCH 3 13 BRANCH 8 15 ATOM 15 N LIG 1 -5.365 1.582 0.597 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -5.204 2.227 1.359 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -6.747 1.395 0.186 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -7.520 0.600 1.244 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -8.986 1.012 1.306 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -9.446 1.382 0.012 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -8.851 2.590 -0.465 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -7.396 2.757 -0.038 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 8 15 ENDBRANCH 1 6 BRANCH 1 23 ATOM 23 C LIG 1 -0.662 1.346 2.486 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 0.197 1.849 1.353 0.00 0.00 -0.029 A ATOM 25 C LIG 1 1.562 1.520 1.286 0.00 0.00 +0.028 A ATOM 26 C LIG 1 2.365 1.964 0.226 0.00 0.00 +0.034 A ATOM 27 C LIG 1 1.785 2.739 -0.779 0.00 0.00 +0.023 A ATOM 28 C LIG 1 0.426 3.062 -0.730 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.365 2.618 0.327 0.00 0.00 +0.005 A BRANCH 26 30 ATOM 30 N LIG 1 3.725 1.586 0.246 0.00 0.00 -0.282 N ATOM 31 H LIG 1 4.006 1.013 1.030 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 4.700 1.918 -0.672 0.00 0.00 +0.241 C ATOM 33 O LIG 1 4.575 2.612 -1.672 0.00 0.00 -0.271 OA BRANCH 32 34 ATOM 34 C LIG 1 6.018 1.316 -0.317 0.00 0.00 +0.064 C ATOM 35 C LIG 1 7.109 1.569 -1.059 0.00 0.00 -0.007 C BRANCH 35 36 ATOM 36 C LIG 1 8.496 1.041 -0.820 0.00 0.00 +0.112 C BRANCH 36 37 ATOM 37 N LIG 1 8.572 -0.135 0.059 0.00 0.00 -0.294 NA ATOM 38 C LIG 1 9.949 -0.348 0.564 0.00 0.00 +0.113 C ATOM 39 C LIG 1 10.742 -1.398 -0.229 0.00 0.00 +0.175 C ATOM 40 O LIG 1 10.128 -2.693 -0.216 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 8.704 -2.637 -0.054 0.00 0.00 +0.175 C ATOM 42 C LIG 1 8.093 -1.355 -0.641 0.00 0.00 +0.113 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 34 ENDBRANCH 26 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 10