REMARK Name = BDB042282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.591 -1.749 0.617 0.00 0.00 -0.069 C ATOM 2 C LIG 1 -0.269 -2.291 -0.023 0.00 0.00 -0.013 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.415 -2.955 -0.805 0.00 0.00 -0.013 C ATOM 4 C LIG 1 -2.341 -3.472 -1.371 0.00 0.00 -0.069 C BRANCH 4 5 ATOM 5 C LIG 1 -3.496 -4.122 -1.983 0.00 0.00 +0.194 C BRANCH 5 6 ATOM 6 N LIG 1 -3.858 -3.519 -3.243 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.747 -4.077 -4.080 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.636 -2.414 -3.446 0.00 0.00 +0.244 C ATOM 9 O LIG 1 -5.113 -2.243 -4.571 0.00 0.00 -0.273 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.858 -1.415 -2.302 0.00 0.00 +0.217 C ATOM 11 O LIG 1 -3.993 -0.287 -2.533 0.00 0.00 -0.365 OA ATOM 12 C LIG 1 -4.641 0.977 -2.337 0.00 0.00 +0.176 C ATOM 13 C LIG 1 -5.534 0.948 -1.087 0.00 0.00 +0.112 C ATOM 14 N LIG 1 -6.658 -0.017 -1.196 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 -6.352 -1.040 -2.223 0.00 0.00 +0.125 C BRANCH 14 16 ATOM 16 C LIG 1 -6.968 -0.589 0.132 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 -8.352 -1.313 0.267 0.00 0.00 +0.085 C ATOM 18 N LIG 1 -9.552 -0.454 0.225 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 -9.681 0.416 1.409 0.00 0.00 +0.103 C ATOM 20 C LIG 1 -9.121 -0.199 2.729 0.00 0.00 +0.065 C ATOM 21 C LIG 1 -9.905 0.309 3.938 0.00 0.00 +0.025 C ATOM 22 N LIG 1 -9.133 -1.667 2.716 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 -8.763 -2.040 3.587 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 -8.370 -2.187 1.573 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 -9.748 0.267 -1.039 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 -11.163 0.868 -1.155 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -12.231 -0.022 -1.216 0.00 0.00 -0.268 N ATOM 28 C LIG 1 -13.559 0.291 -1.403 0.00 0.00 +0.057 A ATOM 29 C LIG 1 -14.326 -0.803 -1.411 0.00 0.00 +0.048 A ATOM 30 N LIG 1 -15.677 -0.734 -1.590 0.00 0.00 -0.324 N ATOM 31 H LIG 1 -16.249 -1.571 -1.595 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 -16.342 0.458 -1.779 0.00 0.00 +0.253 A ATOM 33 C LIG 1 -15.493 1.699 -1.785 0.00 0.00 +0.023 A ATOM 34 O LIG 1 -17.557 0.490 -1.950 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -13.543 -2.070 -1.226 0.00 0.00 +0.023 C ATOM 36 C LIG 1 -13.586 -2.944 -2.483 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -14.006 -2.863 -0.002 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -14.161 1.580 -1.611 0.00 0.00 +0.034 A ATOM 39 C LIG 1 -12.122 -1.485 -1.007 0.00 0.00 +0.126 C ATOM 40 O LIG 1 -11.285 2.095 -1.225 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 -16.186 3.006 -2.059 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 -16.593 3.746 -0.807 0.00 0.00 -0.043 A ATOM 43 C LIG 1 -17.742 3.361 -0.098 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -18.115 4.038 1.065 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -17.339 5.097 1.518 0.00 0.00 +0.123 A ATOM 46 F LIG 1 -17.692 5.747 2.634 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -16.197 5.494 0.833 0.00 0.00 +0.038 A ATOM 48 C LIG 1 -15.822 4.818 -0.330 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 8 10 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 49 ATOM 49 C LIG 1 1.601 -1.052 1.413 0.00 0.00 +0.194 C BRANCH 49 51 ATOM 50 C LIG 1 3.390 0.561 0.968 0.00 0.00 +0.244 C ATOM 51 N LIG 1 2.612 -0.501 0.547 0.00 0.00 -0.302 N ATOM 52 H LIG 1 2.912 -1.069 -0.229 0.00 0.00 +0.150 HD ATOM 53 O LIG 1 3.187 1.135 2.037 0.00 0.00 -0.273 OA BRANCH 50 56 ATOM 54 N LIG 1 6.442 -0.260 0.988 0.00 0.00 -0.296 NA ATOM 55 C LIG 1 5.593 -0.057 -0.211 0.00 0.00 +0.125 C ATOM 56 C LIG 1 4.485 1.001 -0.034 0.00 0.00 +0.217 C ATOM 57 O LIG 1 5.023 2.294 0.264 0.00 0.00 -0.365 OA ATOM 58 C LIG 1 6.272 2.260 0.963 0.00 0.00 +0.176 C ATOM 59 C LIG 1 6.498 0.987 1.794 0.00 0.00 +0.112 C BRANCH 54 60 ATOM 60 C LIG 1 7.790 -0.728 0.606 0.00 0.00 +0.104 C BRANCH 60 66 ATOM 61 C LIG 1 10.333 -5.214 2.204 0.00 0.00 +0.025 C ATOM 62 C LIG 1 10.013 -3.982 1.363 0.00 0.00 +0.065 C ATOM 63 N LIG 1 8.556 -3.920 1.109 0.00 0.00 -0.311 NA ATOM 64 H LIG 1 8.436 -3.604 0.145 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 7.936 -2.894 1.968 0.00 0.00 +0.101 C ATOM 66 C LIG 1 8.535 -1.467 1.762 0.00 0.00 +0.085 C ATOM 67 N LIG 1 10.002 -1.480 1.459 0.00 0.00 -0.287 NA ATOM 68 C LIG 1 10.623 -2.704 2.006 0.00 0.00 +0.103 C BRANCH 67 69 ATOM 69 C LIG 1 10.637 -0.263 2.019 0.00 0.00 +0.181 C BRANCH 69 70 ATOM 70 C LIG 1 12.125 -0.136 1.651 0.00 0.00 +0.234 C ATOM 71 N LIG 1 12.431 0.126 0.323 0.00 0.00 -0.268 N ATOM 72 C LIG 1 13.670 0.435 -0.185 0.00 0.00 +0.057 A ATOM 73 C LIG 1 13.631 0.625 -1.508 0.00 0.00 +0.048 A ATOM 74 N LIG 1 14.749 0.961 -2.217 0.00 0.00 -0.324 N ATOM 75 H LIG 1 14.711 1.097 -3.215 0.00 0.00 +0.169 HD ATOM 76 C LIG 1 15.981 1.153 -1.628 0.00 0.00 +0.253 A ATOM 77 C LIG 1 16.030 0.984 -0.136 0.00 0.00 +0.023 A ATOM 78 O LIG 1 16.970 1.435 -2.295 0.00 0.00 -0.268 OA ATOM 79 C LIG 1 12.259 0.450 -2.084 0.00 0.00 +0.023 C ATOM 80 C LIG 1 12.204 -0.690 -3.104 0.00 0.00 +0.019 C ATOM 81 C LIG 1 11.736 1.751 -2.700 0.00 0.00 +0.019 C ATOM 82 C LIG 1 14.910 0.610 0.522 0.00 0.00 +0.034 A ATOM 83 C LIG 1 11.463 0.090 -0.799 0.00 0.00 +0.126 C ATOM 84 O LIG 1 12.967 -0.231 2.550 0.00 0.00 -0.274 OA BRANCH 77 85 ATOM 85 C LIG 1 17.351 1.214 0.541 0.00 0.00 +0.075 C BRANCH 85 86 ATOM 86 C LIG 1 17.623 2.675 0.819 0.00 0.00 -0.043 A ATOM 87 C LIG 1 17.039 3.306 1.930 0.00 0.00 +0.007 A ATOM 88 C LIG 1 17.278 4.658 2.179 0.00 0.00 +0.038 A ATOM 89 C LIG 1 18.090 5.384 1.314 0.00 0.00 +0.123 A ATOM 90 F LIG 1 18.309 6.684 1.550 0.00 0.00 -0.205 F ATOM 91 C LIG 1 18.671 4.781 0.205 0.00 0.00 +0.038 A ATOM 92 C LIG 1 18.432 3.429 -0.047 0.00 0.00 +0.007 A ENDBRANCH 85 86 ENDBRANCH 77 85 ENDBRANCH 69 70 ENDBRANCH 67 69 ENDBRANCH 60 66 ENDBRANCH 54 60 ENDBRANCH 50 56 ENDBRANCH 49 51 ENDBRANCH 1 49 TORSDOF 19