REMARK Name = BDB044550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.454 -1.669 1.191 0.00 0.00 +0.106 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.772 -1.045 0.497 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.914 -1.723 1.342 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.294 -2.467 1.915 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.373 -0.332 -0.423 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.263 -1.268 0.807 0.00 0.00 +0.165 C BRANCH 6 8 ATOM 7 C LIG 1 -6.266 0.176 0.819 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -5.037 -0.145 0.291 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -4.849 0.068 -0.682 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -6.684 -0.362 1.847 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -7.132 1.149 -0.020 0.00 0.00 +0.163 C BRANCH 11 14 ATOM 12 C LIG 1 -9.432 2.619 2.637 0.00 0.00 +0.109 C ATOM 13 C LIG 1 -8.177 2.478 1.817 0.00 0.00 +0.211 C ATOM 14 N LIG 1 -8.284 1.564 0.794 0.00 0.00 -0.304 N ATOM 15 H LIG 1 -8.989 0.849 0.917 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -7.181 3.157 2.042 0.00 0.00 -0.276 OA ENDBRANCH 11 14 BRANCH 11 17 ATOM 17 C LIG 1 -6.348 2.301 -0.679 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 -7.200 3.178 -1.571 0.00 0.00 -0.045 A ATOM 19 C LIG 1 -7.529 4.482 -1.177 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -8.319 5.290 -1.996 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -8.790 4.803 -3.215 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -8.467 3.509 -3.618 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -7.673 2.700 -2.802 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 24 ATOM 24 C LIG 1 -4.746 -2.615 0.248 0.00 0.00 +0.088 C BRANCH 24 25 ATOM 25 C LIG 1 -4.782 -2.651 -1.245 0.00 0.00 +0.061 A ATOM 26 N LIG 1 -5.808 -2.046 -1.939 0.00 0.00 -0.241 NA ATOM 27 C LIG 1 -5.535 -2.241 -3.208 0.00 0.00 +0.196 A ATOM 28 N LIG 1 -4.362 -2.921 -3.369 0.00 0.00 -0.351 N ATOM 29 H LIG 1 -3.934 -3.172 -4.250 0.00 0.00 +0.166 HD ATOM 30 C LIG 1 -3.876 -3.201 -2.123 0.00 0.00 +0.107 A ENDBRANCH 24 25 ENDBRANCH 6 24 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 31 ATOM 31 C LIG 1 0.243 -1.722 2.572 0.00 0.00 +0.060 C BRANCH 31 32 ATOM 32 C LIG 1 -0.148 -2.890 3.452 0.00 0.00 -0.046 A ATOM 33 C LIG 1 0.534 -4.110 3.388 0.00 0.00 +0.004 A ATOM 34 C LIG 1 0.136 -5.186 4.185 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -0.941 -5.052 5.058 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -1.618 -3.838 5.144 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -1.222 -2.762 4.349 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 1 31 BRANCH 1 38 ATOM 38 C LIG 1 0.036 -2.748 0.178 0.00 0.00 +0.144 C BRANCH 38 39 ATOM 39 O LIG 1 -0.658 -2.643 -1.074 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 -0.785 -1.684 -1.250 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 1.544 -2.758 -0.099 0.00 0.00 +0.129 C BRANCH 41 42 ATOM 42 C LIG 1 2.084 -1.393 -0.471 0.00 0.00 +0.216 C ATOM 43 N LIG 1 3.370 -1.177 -0.044 0.00 0.00 -0.304 N ATOM 44 H LIG 1 3.951 -1.970 0.215 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 1.431 -0.557 -1.085 0.00 0.00 -0.276 OA BRANCH 43 46 ATOM 46 C LIG 1 4.090 0.065 -0.319 0.00 0.00 +0.159 C BRANCH 46 47 ATOM 47 C LIG 1 5.519 -0.327 -0.752 0.00 0.00 +0.234 C ATOM 48 N LIG 1 6.235 0.682 -1.361 0.00 0.00 -0.302 N ATOM 49 H LIG 1 5.910 1.629 -1.195 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 5.977 -1.453 -0.555 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 C LIG 1 7.683 0.560 -1.555 0.00 0.00 +0.163 C BRANCH 51 52 ATOM 52 C LIG 1 8.341 1.279 -0.362 0.00 0.00 +0.231 C ATOM 53 O LIG 1 7.776 2.164 0.279 0.00 0.00 -0.274 OA ATOM 54 N LIG 1 9.620 0.914 -0.059 0.00 0.00 -0.328 N ATOM 55 H LIG 1 10.186 0.353 -0.684 0.00 0.00 +0.145 HD ATOM 56 H LIG 1 10.091 1.427 0.675 0.00 0.00 +0.145 HD ENDBRANCH 51 52 BRANCH 51 57 ATOM 57 C LIG 1 8.100 1.215 -2.880 0.00 0.00 +0.067 C BRANCH 57 58 ATOM 58 C LIG 1 9.523 0.913 -3.287 0.00 0.00 -0.045 A ATOM 59 C LIG 1 9.885 -0.374 -3.708 0.00 0.00 +0.004 A ATOM 60 C LIG 1 11.205 -0.657 -4.059 0.00 0.00 +0.000 A ATOM 61 C LIG 1 12.174 0.342 -3.997 0.00 0.00 +0.000 A ATOM 62 C LIG 1 11.824 1.627 -3.586 0.00 0.00 +0.000 A ATOM 63 C LIG 1 10.505 1.912 -3.233 0.00 0.00 +0.004 A ENDBRANCH 57 58 ENDBRANCH 51 57 ENDBRANCH 48 51 ENDBRANCH 46 47 BRANCH 46 64 ATOM 64 C LIG 1 4.152 0.957 0.934 0.00 0.00 +0.034 C BRANCH 64 65 ATOM 65 C LIG 1 2.796 1.528 1.395 0.00 0.00 -0.015 C ATOM 66 C LIG 1 2.958 2.210 2.756 0.00 0.00 +0.007 C ATOM 67 C LIG 1 2.218 2.525 0.390 0.00 0.00 +0.007 C ENDBRANCH 64 65 ENDBRANCH 46 64 ENDBRANCH 43 46 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 23