REMARK Name = BDB031145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.361 -0.915 0.981 0.00 0.00 +0.143 A ATOM 2 N LIG 1 0.901 -0.064 -0.014 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 -0.114 -0.674 -0.596 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -0.324 -1.903 -0.018 0.00 0.00 -0.346 N ATOM 5 H LIG 1 -1.083 -2.530 -0.269 0.00 0.00 +0.167 HD ATOM 6 C LIG 1 0.597 -2.068 0.973 0.00 0.00 +0.117 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.960 -0.190 -1.738 0.00 0.00 +0.145 C ATOM 8 N LIG 1 -2.303 0.175 -1.284 0.00 0.00 -0.287 N ATOM 9 C LIG 1 -3.203 -0.783 -0.856 0.00 0.00 +0.237 C ATOM 10 O LIG 1 -2.918 -1.989 -0.865 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 -2.713 1.443 -1.887 0.00 0.00 +0.140 C ATOM 12 C LIG 1 -1.636 1.763 -2.928 0.00 0.00 +0.134 C ATOM 13 C LIG 1 -0.398 1.097 -2.357 0.00 0.00 +0.063 C BRANCH 12 14 ATOM 14 O LIG 1 -1.964 1.165 -4.180 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -1.290 1.441 -4.826 0.00 0.00 +0.210 HD ENDBRANCH 12 14 BRANCH 9 16 ATOM 16 C LIG 1 -4.549 -0.300 -0.250 0.00 0.00 +0.164 C BRANCH 16 17 ATOM 17 N LIG 1 -5.544 -1.298 -0.657 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -5.301 -2.259 -0.442 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -6.302 -1.103 -1.790 0.00 0.00 +0.211 C ATOM 20 O LIG 1 -6.330 -0.050 -2.417 0.00 0.00 -0.276 OA ATOM 21 C LIG 1 -7.102 -2.307 -2.207 0.00 0.00 +0.109 C ENDBRANCH 16 17 BRANCH 16 22 ATOM 22 C LIG 1 -4.491 -0.132 1.304 0.00 0.00 -0.011 C ATOM 23 C LIG 1 -3.472 0.957 1.694 0.00 0.00 +0.013 C ATOM 24 C LIG 1 -4.109 -1.436 2.031 0.00 0.00 +0.013 C ATOM 25 C LIG 1 -5.876 0.320 1.816 0.00 0.00 +0.013 C ENDBRANCH 16 22 ENDBRANCH 9 16 ENDBRANCH 3 7 BRANCH 1 27 ATOM 26 N LIG 1 3.079 0.601 1.954 0.00 0.00 -0.295 N ATOM 27 C LIG 1 2.501 -0.674 1.888 0.00 0.00 +0.266 C ATOM 28 O LIG 1 2.937 -1.602 2.575 0.00 0.00 -0.268 OA ATOM 29 C LIG 1 2.619 1.745 1.182 0.00 0.00 +0.132 C BRANCH 26 30 ATOM 30 C LIG 1 4.355 0.741 2.646 0.00 0.00 +0.142 C BRANCH 30 34 ATOM 31 C LIG 1 7.701 0.688 -0.102 0.00 0.00 +0.120 A ATOM 32 C LIG 1 7.049 -0.497 0.236 0.00 0.00 +0.046 A ATOM 33 C LIG 1 5.970 -0.476 1.128 0.00 0.00 +0.009 A ATOM 34 C LIG 1 5.531 0.728 1.696 0.00 0.00 -0.030 A ATOM 35 C LIG 1 6.189 1.914 1.351 0.00 0.00 +0.009 A ATOM 36 C LIG 1 7.265 1.890 0.460 0.00 0.00 +0.046 A BRANCH 31 38 ATOM 37 C LIG 1 9.247 -0.391 -1.548 0.00 0.00 +0.277 C ATOM 38 O LIG 1 8.762 0.808 -0.957 0.00 0.00 -0.495 OA ENDBRANCH 31 38 ENDBRANCH 30 34 ENDBRANCH 26 30 ENDBRANCH 1 27 TORSDOF 9