REMARK Name = BDB056989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.589 3.140 -0.669 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -4.584 2.146 -1.257 0.00 0.00 +0.056 C BRANCH 2 3 ATOM 3 C LIG 1 -5.628 1.657 -0.251 0.00 0.00 +0.162 C BRANCH 3 4 ATOM 4 O LIG 1 -5.109 1.012 0.910 0.00 0.00 -0.371 OA BRANCH 4 5 ATOM 5 C LIG 1 -4.423 -0.209 0.656 0.00 0.00 +0.255 C BRANCH 5 8 ATOM 6 N LIG 1 -6.478 -1.496 0.816 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -6.773 -0.677 1.343 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.311 -1.323 0.098 0.00 0.00 +0.239 C ATOM 9 O LIG 1 -5.012 -1.991 -0.887 0.00 0.00 -0.273 OA BRANCH 6 10 ATOM 10 C LIG 1 -7.540 -2.356 0.294 0.00 0.00 +0.162 C BRANCH 10 13 ATOM 11 C LIG 1 -9.607 -1.119 -2.733 0.00 0.00 +0.164 C ATOM 12 N LIG 1 -8.702 -1.876 -1.880 0.00 0.00 -0.286 N ATOM 13 C LIG 1 -8.435 -1.462 -0.598 0.00 0.00 +0.237 C ATOM 14 O LIG 1 -8.885 -0.389 -0.180 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -8.148 -3.028 -2.581 0.00 0.00 +0.140 C ATOM 16 C LIG 1 -8.776 -2.990 -3.981 0.00 0.00 +0.134 C ATOM 17 C LIG 1 -9.215 -1.532 -4.145 0.00 0.00 +0.065 C BRANCH 11 20 ATOM 18 N LIG 1 -11.987 -0.520 -2.708 0.00 0.00 -0.310 N ATOM 19 H LIG 1 -11.662 0.433 -2.792 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -11.070 -1.516 -2.446 0.00 0.00 +0.234 C ATOM 21 O LIG 1 -11.394 -2.646 -2.087 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -13.401 -0.709 -2.477 0.00 0.00 +0.139 C BRANCH 22 26 ATOM 23 C LIG 1 -14.886 1.405 1.002 0.00 0.00 -0.010 A ATOM 24 C LIG 1 -15.564 1.477 -0.221 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -15.074 0.804 -1.345 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -13.893 0.050 -1.269 0.00 0.00 -0.030 A ATOM 27 C LIG 1 -13.229 -0.032 -0.038 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -13.717 0.642 1.085 0.00 0.00 +0.009 A BRANCH 23 31 ATOM 29 C LIG 1 -17.612 0.853 2.635 0.00 0.00 +0.067 C ATOM 30 C LIG 1 -16.581 1.895 2.889 0.00 0.00 +0.053 A ATOM 31 C LIG 1 -15.410 2.101 2.173 0.00 0.00 +0.042 A ATOM 32 S LIG 1 -14.534 3.411 2.861 0.00 0.00 -0.075 S ATOM 33 C LIG 1 -15.771 3.604 4.026 0.00 0.00 +0.156 A ATOM 34 N LIG 1 -16.779 2.766 3.949 0.00 0.00 -0.252 NA ENDBRANCH 23 31 ENDBRANCH 22 26 ENDBRANCH 18 22 ENDBRANCH 11 20 BRANCH 16 35 ATOM 35 O LIG 1 -7.866 -3.356 -5.009 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 -7.042 -2.856 -4.896 0.00 0.00 +0.210 HD ENDBRANCH 16 35 ENDBRANCH 10 13 BRANCH 10 37 ATOM 37 C LIG 1 -8.320 -3.051 1.435 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -9.116 -2.104 2.338 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -9.243 -4.145 0.887 0.00 0.00 +0.009 C ENDBRANCH 10 37 ENDBRANCH 6 10 ENDBRANCH 5 8 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 40 ATOM 40 O LIG 1 -2.603 2.453 0.100 0.00 0.00 -0.380 OA BRANCH 40 41 ATOM 41 C LIG 1 -1.645 3.334 0.680 0.00 0.00 +0.160 C BRANCH 41 42 ATOM 42 C LIG 1 -0.467 3.570 -0.262 0.00 0.00 +0.030 C BRANCH 42 43 ATOM 43 C LIG 1 0.442 2.341 -0.364 0.00 0.00 +0.030 C BRANCH 43 44 ATOM 44 C LIG 1 1.582 2.571 -1.355 0.00 0.00 +0.160 C BRANCH 44 45 ATOM 45 O LIG 1 2.549 1.537 -1.187 0.00 0.00 -0.380 OA BRANCH 45 46 ATOM 46 C LIG 1 3.675 1.719 -2.042 0.00 0.00 +0.163 C BRANCH 46 47 ATOM 47 C LIG 1 4.692 0.615 -1.786 0.00 0.00 +0.069 C BRANCH 47 48 ATOM 48 C LIG 1 5.116 0.544 -0.321 0.00 0.00 +0.231 C BRANCH 48 49 ATOM 49 O LIG 1 6.151 -0.441 -0.208 0.00 0.00 -0.492 OA BRANCH 49 50 ATOM 50 C LIG 1 6.924 -0.347 0.916 0.00 0.00 +0.121 A ATOM 51 C LIG 1 6.488 0.133 2.147 0.00 0.00 +0.047 A ATOM 52 C LIG 1 7.380 0.207 3.222 0.00 0.00 +0.027 A ATOM 53 C LIG 1 8.724 -0.185 3.096 0.00 0.00 +0.034 A ATOM 54 C LIG 1 9.118 -0.729 1.874 0.00 0.00 +0.027 A ATOM 55 C LIG 1 8.232 -0.807 0.794 0.00 0.00 +0.047 A BRANCH 53 56 ATOM 56 N LIG 1 9.569 -0.053 4.207 0.00 0.00 -0.284 N ATOM 57 H LIG 1 9.205 0.494 4.974 0.00 0.00 +0.155 HD BRANCH 56 58 ATOM 58 C LIG 1 10.954 -0.109 4.357 0.00 0.00 +0.221 A ATOM 59 N LIG 1 11.759 -0.684 3.446 0.00 0.00 -0.198 NA ATOM 60 C LIG 1 13.095 -0.628 3.626 0.00 0.00 +0.138 A ATOM 61 C LIG 1 13.640 -0.017 4.747 0.00 0.00 +0.076 A ATOM 62 BR LIG 1 15.495 0.108 5.075 0.00 0.00 -0.045 Br ATOM 63 C LIG 1 12.747 0.526 5.640 0.00 0.00 +0.133 A ATOM 64 N LIG 1 11.411 0.493 5.469 0.00 0.00 -0.221 NA BRANCH 60 65 ATOM 65 N LIG 1 13.947 -1.236 2.681 0.00 0.00 -0.328 N ATOM 66 H LIG 1 14.728 -0.619 2.463 0.00 0.00 +0.147 HD BRANCH 65 67 ATOM 67 C LIG 1 13.330 -1.872 1.523 0.00 0.00 +0.104 C BRANCH 67 68 ATOM 68 C LIG 1 14.290 -1.856 0.332 0.00 0.00 +0.038 C BRANCH 68 69 ATOM 69 C LIG 1 14.263 -0.498 -0.372 0.00 0.00 +0.109 C BRANCH 69 70 ATOM 70 N LIG 1 15.319 -0.362 -1.372 0.00 0.00 -0.304 N ATOM 71 C LIG 1 16.582 0.065 -0.935 0.00 0.00 +0.218 C ATOM 72 O LIG 1 16.750 0.403 0.244 0.00 0.00 -0.275 OA ATOM 73 C LIG 1 15.085 -0.974 -2.673 0.00 0.00 +0.132 C BRANCH 71 74 ATOM 74 C LIG 1 17.730 0.103 -1.979 0.00 0.00 +0.075 C ATOM 75 C LIG 1 19.142 0.530 -1.480 0.00 0.00 +0.013 C ATOM 76 C LIG 1 19.731 -0.481 -2.483 0.00 0.00 +0.001 C ATOM 77 C LIG 1 18.396 -1.244 -2.374 0.00 0.00 +0.013 C ENDBRANCH 71 74 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 60 65 ENDBRANCH 56 58 ENDBRANCH 53 56 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 32