REMARK Name = BDB029572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.946 -1.472 1.127 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.447 -1.450 0.004 0.00 0.00 +0.247 C ATOM 3 N LIG 1 -1.101 -1.936 -1.129 0.00 0.00 -0.295 N ATOM 4 C LIG 1 -0.649 -1.514 -2.450 0.00 0.00 +0.113 C ATOM 5 C LIG 1 0.864 -1.645 -2.590 0.00 0.00 +0.055 C ATOM 6 C LIG 1 1.550 -0.957 -1.443 0.00 0.00 -0.034 A ATOM 7 C LIG 1 2.840 -0.440 -1.584 0.00 0.00 +0.006 A ATOM 8 C LIG 1 3.479 0.172 -0.499 0.00 0.00 +0.023 A ATOM 9 C LIG 1 2.852 0.280 0.748 0.00 0.00 +0.032 A ATOM 10 C LIG 1 1.567 -0.268 0.887 0.00 0.00 +0.036 A ATOM 11 C LIG 1 0.917 -0.877 -0.196 0.00 0.00 +0.042 A ENDROOT BRANCH 9 12 ATOM 12 N LIG 1 3.468 0.851 1.885 0.00 0.00 -0.312 N ATOM 13 H LIG 1 2.766 1.198 2.536 0.00 0.00 +0.152 HD BRANCH 12 14 ATOM 14 C LIG 1 4.762 1.121 2.170 0.00 0.00 +0.069 A ATOM 15 C LIG 1 5.903 0.597 1.618 0.00 0.00 +0.131 A ATOM 16 N LIG 1 6.953 1.171 2.281 0.00 0.00 -0.266 N ATOM 17 N LIG 1 6.560 2.034 3.243 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 5.226 1.984 3.183 0.00 0.00 +0.157 A BRANCH 16 19 ATOM 19 C LIG 1 8.385 0.977 2.057 0.00 0.00 +0.111 C ATOM 20 C LIG 1 8.790 -0.482 1.795 0.00 0.00 +0.055 C ATOM 21 C LIG 1 9.154 -0.724 0.334 0.00 0.00 +0.162 C ATOM 22 O LIG 1 8.290 0.017 -0.516 0.00 0.00 -0.380 OA ATOM 23 C LIG 1 8.495 1.427 -0.434 0.00 0.00 +0.162 C ATOM 24 C LIG 1 8.902 1.905 0.957 0.00 0.00 +0.055 C ENDBRANCH 16 19 ENDBRANCH 12 14 ENDBRANCH 9 12 BRANCH 3 25 ATOM 25 C LIG 1 -2.497 -2.359 -0.986 0.00 0.00 +0.140 C BRANCH 25 26 ATOM 26 C LIG 1 -3.486 -1.181 -0.961 0.00 0.00 +0.146 C BRANCH 26 27 ATOM 27 O LIG 1 -3.648 -0.653 -2.289 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 -4.502 -0.172 -2.252 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 -4.869 -1.642 -0.453 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 N LIG 1 -5.884 -0.571 -0.598 0.00 0.00 -0.295 NA ATOM 31 C LIG 1 -7.239 -1.158 -0.513 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -8.351 -0.130 -0.486 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -8.096 1.197 -0.101 0.00 0.00 -0.042 A ATOM 34 C LIG 1 -9.146 2.124 -0.053 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -10.448 1.729 -0.358 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -10.708 0.410 -0.720 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.685 1.636 0.195 0.00 0.00 +0.051 C ATOM 38 C LIG 1 -9.667 -0.517 -0.781 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -5.741 0.454 0.455 0.00 0.00 +0.089 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 8