REMARK Name = BDB044241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.247 0.618 -1.673 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.118 0.214 -0.940 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.131 0.152 -1.912 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.191 -0.659 -2.519 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.996 0.833 0.116 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.418 -0.534 -1.305 0.00 0.00 +0.163 C BRANCH 6 8 ATOM 7 C LIG 1 -5.378 -1.378 -0.042 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.290 -0.541 -0.135 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -4.174 0.242 0.502 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -5.602 -2.267 -0.861 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 -8.542 -1.338 0.277 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -7.537 -1.813 1.087 0.00 0.00 -0.288 N ATOM 13 C LIG 1 -6.266 -1.102 1.190 0.00 0.00 +0.162 C ATOM 14 C LIG 1 -5.630 -1.644 2.471 0.00 0.00 +0.033 C ATOM 15 C LIG 1 -6.201 -3.055 2.572 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -7.624 -2.888 2.066 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -8.419 -0.291 -0.370 0.00 0.00 -0.274 OA BRANCH 11 18 ATOM 18 C LIG 1 -9.838 -2.165 0.170 0.00 0.00 +0.165 C BRANCH 18 20 ATOM 19 C LIG 1 -11.884 -0.762 0.332 0.00 0.00 +0.233 C ATOM 20 N LIG 1 -10.846 -1.268 -0.420 0.00 0.00 -0.302 N ATOM 21 H LIG 1 -10.457 -0.626 -1.104 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -12.280 -1.338 1.344 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -12.564 0.505 -0.268 0.00 0.00 +0.091 C ATOM 24 C LIG 1 -13.582 0.031 -1.316 0.00 0.00 +0.037 C BRANCH 23 25 ATOM 25 N LIG 1 -11.567 1.367 -0.950 0.00 0.00 -0.318 NA ATOM 26 H LIG 1 -11.320 1.002 -1.865 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 -10.718 1.430 -0.386 0.00 0.00 +0.119 HD ENDBRANCH 23 25 BRANCH 23 29 ATOM 28 C LIG 1 -12.373 1.919 1.892 0.00 0.00 +0.006 C ATOM 29 C LIG 1 -13.288 1.310 0.833 0.00 0.00 +0.028 C ENDBRANCH 23 29 ENDBRANCH 19 23 ENDBRANCH 18 20 BRANCH 18 30 ATOM 30 C LIG 1 -9.627 -3.391 -0.726 0.00 0.00 +0.086 C BRANCH 30 31 ATOM 31 C LIG 1 -10.610 -4.485 -0.466 0.00 0.00 +0.038 A ATOM 32 N LIG 1 -11.887 -4.299 0.008 0.00 0.00 -0.348 N ATOM 33 H LIG 1 -12.321 -3.415 0.252 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 -12.478 -5.528 0.108 0.00 0.00 +0.196 A ATOM 35 N LIG 1 -11.661 -6.483 -0.258 0.00 0.00 -0.244 NA ATOM 36 C LIG 1 -10.501 -5.849 -0.617 0.00 0.00 +0.133 A ENDBRANCH 30 31 ENDBRANCH 18 30 ENDBRANCH 11 18 ENDBRANCH 7 13 ENDBRANCH 6 8 BRANCH 6 37 ATOM 37 C LIG 1 -4.092 0.070 -2.556 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -4.630 1.472 -2.362 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -3.818 2.594 -2.583 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -4.317 3.878 -2.362 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.625 4.059 -1.916 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.441 2.950 -1.697 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.949 1.665 -1.930 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 6 37 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 44 ATOM 44 C LIG 1 1.045 -0.533 -1.005 0.00 0.00 +0.234 C ATOM 45 N LIG 1 2.409 -0.333 -0.949 0.00 0.00 -0.308 N ATOM 46 H LIG 1 2.762 0.349 -1.613 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 0.500 -1.564 -0.622 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 3.354 -1.423 -0.682 0.00 0.00 +0.102 C BRANCH 48 49 ATOM 49 C LIG 1 4.795 -1.032 -1.125 0.00 0.00 +0.143 C BRANCH 49 50 ATOM 50 O LIG 1 4.747 -0.912 -2.562 0.00 0.00 -0.389 OA ATOM 51 H LIG 1 5.635 -1.183 -2.885 0.00 0.00 +0.210 HD ENDBRANCH 49 50 BRANCH 49 52 ATOM 52 C LIG 1 5.323 0.303 -0.596 0.00 0.00 +0.129 C BRANCH 52 53 ATOM 53 C LIG 1 6.795 0.493 -0.901 0.00 0.00 +0.216 C ATOM 54 N LIG 1 7.254 1.741 -0.553 0.00 0.00 -0.304 N ATOM 55 H LIG 1 6.685 2.271 0.099 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 7.499 -0.376 -1.405 0.00 0.00 -0.276 OA BRANCH 54 57 ATOM 57 C LIG 1 8.679 2.098 -0.572 0.00 0.00 +0.159 C BRANCH 57 58 ATOM 58 C LIG 1 9.205 1.761 0.836 0.00 0.00 +0.234 C ATOM 59 N LIG 1 10.453 1.192 0.869 0.00 0.00 -0.302 N ATOM 60 H LIG 1 10.926 0.919 0.011 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 8.558 1.992 1.856 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 11.092 0.782 2.114 0.00 0.00 +0.163 C BRANCH 62 63 ATOM 63 C LIG 1 12.620 0.852 1.937 0.00 0.00 +0.231 C ATOM 64 O LIG 1 13.173 1.036 0.854 0.00 0.00 -0.274 OA ATOM 65 N LIG 1 13.367 0.704 3.074 0.00 0.00 -0.328 N ATOM 66 H LIG 1 14.361 0.865 2.967 0.00 0.00 +0.145 HD ATOM 67 H LIG 1 12.971 0.871 3.990 0.00 0.00 +0.145 HD ENDBRANCH 62 63 BRANCH 62 68 ATOM 68 C LIG 1 10.621 -0.600 2.596 0.00 0.00 +0.067 C BRANCH 68 69 ATOM 69 C LIG 1 10.864 -1.732 1.622 0.00 0.00 -0.045 A ATOM 70 C LIG 1 9.910 -2.045 0.644 0.00 0.00 +0.004 A ATOM 71 C LIG 1 10.145 -3.066 -0.277 0.00 0.00 +0.000 A ATOM 72 C LIG 1 11.331 -3.796 -0.223 0.00 0.00 +0.000 A ATOM 73 C LIG 1 12.283 -3.503 0.750 0.00 0.00 +0.000 A ATOM 74 C LIG 1 12.053 -2.474 1.667 0.00 0.00 +0.004 A ENDBRANCH 68 69 ENDBRANCH 62 68 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 75 ATOM 75 C LIG 1 8.794 3.596 -0.892 0.00 0.00 +0.034 C BRANCH 75 76 ATOM 76 C LIG 1 10.189 4.207 -1.132 0.00 0.00 -0.015 C ATOM 77 C LIG 1 10.948 4.518 0.156 0.00 0.00 +0.007 C ATOM 78 C LIG 1 11.047 3.400 -2.099 0.00 0.00 +0.007 C ENDBRANCH 75 76 ENDBRANCH 57 75 ENDBRANCH 54 57 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 48 49 BRANCH 48 79 ATOM 79 C LIG 1 3.256 -2.079 0.715 0.00 0.00 +0.028 C BRANCH 79 80 ATOM 80 C LIG 1 3.650 -1.288 1.977 0.00 0.00 -0.015 C ATOM 81 C LIG 1 2.844 -0.006 2.170 0.00 0.00 +0.007 C ATOM 82 C LIG 1 3.477 -2.183 3.213 0.00 0.00 +0.007 C ENDBRANCH 79 80 ENDBRANCH 48 79 ENDBRANCH 45 48 ENDBRANCH 1 44 BRANCH 1 83 ATOM 83 C LIG 1 0.350 1.962 -0.926 0.00 0.00 +0.086 C BRANCH 83 84 ATOM 84 C LIG 1 1.572 2.752 -1.278 0.00 0.00 +0.038 A ATOM 85 N LIG 1 1.791 3.323 -2.508 0.00 0.00 -0.348 N ATOM 86 H LIG 1 1.165 3.315 -3.303 0.00 0.00 +0.166 HD ATOM 87 C LIG 1 3.022 3.918 -2.471 0.00 0.00 +0.196 A ATOM 88 N LIG 1 3.572 3.806 -1.284 0.00 0.00 -0.244 NA ATOM 89 C LIG 1 2.663 3.122 -0.522 0.00 0.00 +0.133 A ENDBRANCH 83 84 ENDBRANCH 1 83 TORSDOF 31