REMARK Name = BDB043678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.751 -1.820 -1.609 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.208 -1.929 -0.508 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.949 -1.227 -0.464 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.548 -3.155 0.018 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.078 -4.180 -0.267 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.687 -3.197 1.077 0.00 0.00 +0.167 C BRANCH 6 7 ATOM 7 N LIG 1 -2.483 -1.993 1.450 0.00 0.00 -0.291 N ATOM 8 C LIG 1 -3.228 -1.367 0.445 0.00 0.00 +0.237 C ATOM 9 O LIG 1 -2.777 -1.289 -0.702 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -2.920 -1.956 2.841 0.00 0.00 +0.133 C BRANCH 8 11 ATOM 11 C LIG 1 -4.620 -0.765 0.782 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N LIG 1 -4.630 0.335 1.759 0.00 0.00 -0.304 N ATOM 13 H LIG 1 -5.484 0.398 2.305 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -4.055 1.569 1.643 0.00 0.00 +0.215 C ATOM 15 O LIG 1 -4.535 2.489 2.300 0.00 0.00 -0.276 OA BRANCH 14 16 ATOM 16 C LIG 1 -2.812 1.705 0.781 0.00 0.00 +0.117 C BRANCH 16 17 ATOM 17 C LIG 1 -2.193 3.116 0.701 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -1.689 3.622 2.059 0.00 0.00 +0.027 C ATOM 19 C LIG 1 -3.146 4.136 0.059 0.00 0.00 +0.027 C BRANCH 17 20 ATOM 20 N LIG 1 -1.017 3.008 -0.192 0.00 0.00 -0.325 NA ATOM 21 H LIG 1 -0.593 3.930 -0.306 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 -0.299 2.442 0.266 0.00 0.00 +0.119 HD ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 -5.393 -0.406 -0.506 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C LIG 1 -6.866 -0.167 -0.253 0.00 0.00 -0.045 A ATOM 25 C LIG 1 -7.719 -1.243 0.036 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -9.073 -1.024 0.286 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.589 0.269 0.250 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.750 1.344 -0.039 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.394 1.129 -0.285 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 30 ATOM 30 C LIG 1 -2.549 -4.465 0.881 0.00 0.00 +0.089 C BRANCH 30 31 ATOM 31 C LIG 1 -3.422 -4.450 -0.327 0.00 0.00 +0.061 A ATOM 32 N LIG 1 -4.734 -4.032 -0.251 0.00 0.00 -0.241 NA ATOM 33 C LIG 1 -5.209 -4.163 -1.470 0.00 0.00 +0.196 A ATOM 34 N LIG 1 -4.260 -4.637 -2.332 0.00 0.00 -0.351 N ATOM 35 H LIG 1 -4.383 -4.806 -3.321 0.00 0.00 +0.166 HD ATOM 36 C LIG 1 -3.118 -4.842 -1.613 0.00 0.00 +0.107 A ENDBRANCH 30 31 ENDBRANCH 6 30 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 37 ATOM 37 C LIG 1 2.076 -1.157 -1.134 0.00 0.00 +0.135 C BRANCH 37 38 ATOM 38 O LIG 1 3.158 -1.661 -1.932 0.00 0.00 -0.390 OA ATOM 39 H LIG 1 3.178 -2.629 -1.799 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 2.111 0.379 -1.206 0.00 0.00 +0.046 C BRANCH 40 41 ATOM 41 C LIG 1 3.459 0.949 -0.701 0.00 0.00 +0.080 C BRANCH 41 44 ATOM 42 N LIG 1 4.750 0.292 1.250 0.00 0.00 -0.304 N ATOM 43 H LIG 1 5.546 0.362 0.628 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 3.543 0.786 0.815 0.00 0.00 +0.217 C ATOM 45 O LIG 1 2.623 1.063 1.582 0.00 0.00 -0.275 OA BRANCH 42 46 ATOM 46 C LIG 1 5.039 0.115 2.671 0.00 0.00 +0.162 C BRANCH 46 47 ATOM 47 C LIG 1 5.625 1.464 3.139 0.00 0.00 +0.234 C ATOM 48 N LIG 1 4.683 2.337 3.634 0.00 0.00 -0.308 N ATOM 49 H LIG 1 3.715 2.186 3.356 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 6.811 1.762 2.998 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 C LIG 1 5.033 3.668 4.087 0.00 0.00 +0.159 C BRANCH 51 52 ATOM 52 C LIG 1 4.893 4.712 3.005 0.00 0.00 +0.058 A ATOM 53 N LIG 1 3.676 5.298 2.859 0.00 0.00 -0.258 NA ATOM 54 C LIG 1 3.547 6.231 1.891 0.00 0.00 +0.111 A ATOM 55 C LIG 1 4.573 6.613 1.045 0.00 0.00 +0.020 A ATOM 56 C LIG 1 5.810 5.999 1.199 0.00 0.00 +0.003 A ATOM 57 C LIG 1 5.974 5.033 2.188 0.00 0.00 +0.025 A ENDBRANCH 51 52 ENDBRANCH 48 51 ENDBRANCH 46 47 BRANCH 46 58 ATOM 58 C LIG 1 6.022 -1.062 2.895 0.00 0.00 +0.015 C ATOM 59 C LIG 1 6.338 -1.220 4.390 0.00 0.00 +0.010 C BRANCH 58 61 ATOM 60 C LIG 1 6.389 -3.560 2.394 0.00 0.00 +0.004 C ATOM 61 C LIG 1 5.439 -2.372 2.313 0.00 0.00 +0.002 C ENDBRANCH 58 61 ENDBRANCH 46 58 ENDBRANCH 42 46 ENDBRANCH 41 44 BRANCH 41 62 ATOM 62 C LIG 1 3.701 2.409 -1.158 0.00 0.00 -0.005 C ATOM 63 C LIG 1 2.675 3.410 -0.630 0.00 0.00 +0.008 C ATOM 64 C LIG 1 5.117 2.880 -0.822 0.00 0.00 +0.008 C ENDBRANCH 41 62 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 1 37 BRANCH 1 65 ATOM 65 C LIG 1 0.113 -1.143 -2.840 0.00 0.00 +0.028 C BRANCH 65 66 ATOM 66 C LIG 1 -0.981 -1.992 -3.534 0.00 0.00 -0.009 C ATOM 67 C LIG 1 -0.404 -3.297 -4.120 0.00 0.00 +0.003 C ATOM 68 C LIG 1 -1.278 -3.855 -5.236 0.00 0.00 +0.000 C ATOM 69 C LIG 1 -1.389 -2.883 -6.413 0.00 0.00 +0.000 C ATOM 70 C LIG 1 -1.221 -1.418 -6.009 0.00 0.00 +0.000 C ATOM 71 C LIG 1 -1.733 -1.160 -4.596 0.00 0.00 +0.003 C ENDBRANCH 65 66 ENDBRANCH 1 65 TORSDOF 26