REMARK Name = BDB062412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.135 -1.390 -1.403 0.00 0.00 -0.376 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.851 -1.100 -0.033 0.00 0.00 +0.178 C BRANCH 2 3 ATOM 3 C LIG 1 -1.653 -2.050 0.858 0.00 0.00 +0.132 C BRANCH 3 4 ATOM 4 N LIG 1 -3.079 -1.785 0.765 0.00 0.00 -0.309 N ATOM 5 H LIG 1 -3.394 -1.204 -0.000 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -3.964 -2.235 1.722 0.00 0.00 +0.244 C ATOM 7 O LIG 1 -3.617 -2.876 2.708 0.00 0.00 -0.270 OA BRANCH 6 8 ATOM 8 C LIG 1 -5.389 -1.830 1.544 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -6.190 -1.707 2.682 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -7.509 -1.246 2.577 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -8.062 -0.892 1.334 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -7.257 -1.078 0.193 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -5.939 -1.546 0.292 0.00 0.00 +0.013 A BRANCH 11 14 ATOM 14 C LIG 1 -9.419 -0.311 1.231 0.00 0.00 -0.016 A ATOM 15 C LIG 1 -10.292 -0.656 0.182 0.00 0.00 +0.033 A ATOM 16 C LIG 1 -11.541 -0.045 0.052 0.00 0.00 +0.055 A ATOM 17 C LIG 1 -11.969 0.924 0.987 0.00 0.00 +0.051 A ATOM 18 C LIG 1 -11.121 1.247 2.049 0.00 0.00 +0.025 A ATOM 19 C LIG 1 -9.865 0.644 2.162 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 -13.243 1.519 0.809 0.00 0.00 -0.326 N ATOM 21 C LIG 1 -13.183 2.995 0.670 0.00 0.00 +0.120 C ATOM 22 C LIG 1 -14.593 3.599 0.836 0.00 0.00 +0.103 C ATOM 23 N LIG 1 -15.142 3.401 2.197 0.00 0.00 -0.302 NA ATOM 24 C LIG 1 -16.597 3.510 2.194 0.00 0.00 +0.105 C ATOM 25 C LIG 1 -14.679 2.128 2.794 0.00 0.00 +0.103 C ATOM 26 C LIG 1 -14.250 1.035 1.788 0.00 0.00 +0.120 C ENDBRANCH 17 20 BRANCH 16 27 ATOM 27 N LIG 1 -12.446 -0.305 -0.997 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -13.287 0.263 -0.909 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -12.312 -1.166 -2.051 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -11.385 -1.924 -2.297 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -13.480 -1.098 -2.967 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -14.726 -1.814 -2.725 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -15.730 -1.697 -3.618 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -15.576 -0.850 -4.828 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -16.478 -0.755 -5.652 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -14.373 -0.199 -4.951 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -14.261 0.371 -5.783 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -13.342 -0.320 -4.053 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -14.839 -2.662 -1.496 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -13.880 -3.614 -1.429 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -14.758 -1.916 -0.365 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -16.031 -3.314 -1.431 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 16 27 ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 43 ATOM 43 C LIG 1 -0.766 -0.358 -2.323 0.00 0.00 +0.188 C BRANCH 43 44 ATOM 44 C LIG 1 0.698 0.089 -2.271 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 O LIG 1 1.570 -0.985 -2.643 0.00 0.00 -0.377 OA BRANCH 45 46 ATOM 46 C LIG 1 2.948 -0.589 -2.653 0.00 0.00 +0.169 C BRANCH 46 47 ATOM 47 C LIG 1 3.575 -0.791 -1.279 0.00 0.00 +0.124 C BRANCH 47 50 ATOM 48 N LIG 1 5.353 -0.036 0.165 0.00 0.00 -0.303 N ATOM 49 H LIG 1 5.193 -0.914 0.651 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 4.817 0.055 -1.101 0.00 0.00 +0.216 C ATOM 51 O LIG 1 5.288 0.769 -1.980 0.00 0.00 -0.276 OA BRANCH 48 52 ATOM 52 C LIG 1 6.614 0.642 0.500 0.00 0.00 +0.164 C BRANCH 52 55 ATOM 53 C LIG 1 9.980 -0.871 -0.692 0.00 0.00 +0.164 C ATOM 54 N LIG 1 8.893 0.057 -0.397 0.00 0.00 -0.286 N ATOM 55 C LIG 1 7.730 -0.388 0.188 0.00 0.00 +0.237 C ATOM 56 O LIG 1 7.578 -1.585 0.468 0.00 0.00 -0.274 OA ATOM 57 C LIG 1 9.142 1.363 -0.994 0.00 0.00 +0.140 C ATOM 58 C LIG 1 10.606 1.318 -1.432 0.00 0.00 +0.134 C ATOM 59 C LIG 1 10.808 -0.160 -1.762 0.00 0.00 +0.065 C BRANCH 53 62 ATOM 60 N LIG 1 11.653 -2.257 0.440 0.00 0.00 -0.310 N ATOM 61 H LIG 1 11.697 -2.748 -0.440 0.00 0.00 +0.149 HD ATOM 62 C LIG 1 10.849 -1.136 0.557 0.00 0.00 +0.234 C ATOM 63 O LIG 1 10.887 -0.377 1.523 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 C LIG 1 12.669 -2.562 1.420 0.00 0.00 +0.139 C BRANCH 64 68 ATOM 65 C LIG 1 16.436 -0.779 0.247 0.00 0.00 -0.010 A ATOM 66 C LIG 1 15.557 -0.098 1.101 0.00 0.00 +0.009 A ATOM 67 C LIG 1 14.342 -0.676 1.478 0.00 0.00 +0.006 A ATOM 68 C LIG 1 13.989 -1.952 1.023 0.00 0.00 -0.030 A ATOM 69 C LIG 1 14.862 -2.631 0.163 0.00 0.00 +0.006 A ATOM 70 C LIG 1 16.073 -2.050 -0.219 0.00 0.00 +0.009 A BRANCH 65 73 ATOM 71 C LIG 1 16.958 2.113 -1.113 0.00 0.00 +0.067 C ATOM 72 C LIG 1 17.957 1.082 -0.722 0.00 0.00 +0.053 A ATOM 73 C LIG 1 17.703 -0.160 -0.155 0.00 0.00 +0.042 A ATOM 74 S LIG 1 19.192 -0.990 0.090 0.00 0.00 -0.075 S ATOM 75 C LIG 1 20.032 0.350 -0.558 0.00 0.00 +0.156 A ATOM 76 N LIG 1 19.297 1.364 -0.945 0.00 0.00 -0.252 NA ENDBRANCH 65 73 ENDBRANCH 64 68 ENDBRANCH 60 64 ENDBRANCH 53 62 BRANCH 58 77 ATOM 77 O LIG 1 10.848 2.130 -2.565 0.00 0.00 -0.390 OA ATOM 78 H LIG 1 11.797 2.063 -2.774 0.00 0.00 +0.210 HD ENDBRANCH 58 77 ENDBRANCH 52 55 BRANCH 52 79 ATOM 79 C LIG 1 6.609 1.139 1.983 0.00 0.00 -0.011 C ATOM 80 C LIG 1 7.880 1.949 2.299 0.00 0.00 +0.013 C ATOM 81 C LIG 1 6.513 -0.016 2.998 0.00 0.00 +0.013 C ATOM 82 C LIG 1 5.399 2.075 2.202 0.00 0.00 +0.013 C ENDBRANCH 52 79 ENDBRANCH 48 52 ENDBRANCH 47 50 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 23