REMARK Name = BDB042351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.091 -0.139 0.694 0.00 0.00 -0.030 A ATOM 2 C LIG 1 0.300 1.107 1.206 0.00 0.00 +0.005 A ATOM 3 C LIG 1 0.690 2.140 0.348 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.686 1.947 -1.040 0.00 0.00 -0.030 A ATOM 5 C LIG 1 0.298 0.701 -1.550 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.097 -0.326 -0.694 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.096 3.053 -1.974 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 2.512 3.316 -1.924 0.00 0.00 -0.309 N ATOM 9 H LIG 1 2.885 3.975 -1.250 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 3.432 2.604 -2.671 0.00 0.00 +0.243 C ATOM 11 O LIG 1 3.127 1.731 -3.473 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 4.879 3.116 -2.488 0.00 0.00 +0.217 C ATOM 13 O LIG 1 4.987 4.109 -1.447 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 5.754 3.688 -0.320 0.00 0.00 +0.176 C ATOM 15 C LIG 1 5.542 2.207 0.006 0.00 0.00 +0.112 C ATOM 16 N LIG 1 6.045 1.313 -1.055 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 5.906 1.963 -2.390 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 7.447 0.887 -0.870 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 7.778 0.016 0.389 0.00 0.00 +0.085 C ATOM 20 N LIG 1 9.227 -0.381 0.428 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 9.464 -1.331 1.545 0.00 0.00 +0.103 C ATOM 22 C LIG 1 8.528 -2.562 1.485 0.00 0.00 +0.065 C ATOM 23 C LIG 1 8.814 -3.510 2.649 0.00 0.00 +0.025 C ATOM 24 N LIG 1 7.111 -2.166 1.524 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 6.931 -1.676 2.400 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 6.845 -1.234 0.409 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 10.121 0.796 0.557 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 11.620 0.453 0.576 0.00 0.00 +0.234 C ATOM 29 N LIG 1 12.154 -0.154 -0.553 0.00 0.00 -0.268 N ATOM 30 C LIG 1 13.486 -0.418 -0.790 0.00 0.00 +0.057 A ATOM 31 C LIG 1 13.658 -1.052 -1.955 0.00 0.00 +0.048 A ATOM 32 N LIG 1 14.893 -1.443 -2.382 0.00 0.00 -0.324 N ATOM 33 H LIG 1 15.010 -1.949 -3.253 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 16.038 -1.245 -1.644 0.00 0.00 +0.253 A ATOM 35 C LIG 1 15.875 -0.503 -0.339 0.00 0.00 +0.023 A ATOM 36 O LIG 1 17.127 -1.659 -2.029 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 12.376 -1.310 -2.688 0.00 0.00 +0.023 C ATOM 38 C LIG 1 12.336 -0.612 -4.048 0.00 0.00 +0.019 C ATOM 39 C LIG 1 12.118 -2.814 -2.855 0.00 0.00 +0.019 C ATOM 40 C LIG 1 14.633 -0.119 0.033 0.00 0.00 +0.034 A ATOM 41 C LIG 1 11.362 -0.680 -1.695 0.00 0.00 +0.126 C ATOM 42 O LIG 1 12.289 0.793 1.557 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 17.148 -0.263 0.431 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 17.185 0.988 1.288 0.00 0.00 -0.043 A ATOM 45 C LIG 1 17.140 0.904 2.687 0.00 0.00 +0.005 A ATOM 46 C LIG 1 17.202 2.059 3.470 0.00 0.00 +0.015 A ATOM 47 C LIG 1 17.306 3.306 2.855 0.00 0.00 +0.018 A ATOM 48 BR LIG 1 17.417 4.866 3.911 0.00 0.00 -0.050 Br ATOM 49 C LIG 1 17.342 3.408 1.467 0.00 0.00 +0.015 A ATOM 50 C LIG 1 17.279 2.253 0.685 0.00 0.00 +0.005 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 51 ATOM 51 C LIG 1 -0.468 -1.275 1.604 0.00 0.00 +0.139 C BRANCH 51 53 ATOM 52 C LIG 1 -2.938 -1.485 1.710 0.00 0.00 +0.243 C ATOM 53 N LIG 1 -1.738 -1.074 2.256 0.00 0.00 -0.309 N ATOM 54 H LIG 1 -1.807 -0.399 3.008 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 -3.037 -2.050 0.627 0.00 0.00 -0.273 OA BRANCH 52 58 ATOM 56 N LIG 1 -6.601 -1.384 2.892 0.00 0.00 -0.296 NA ATOM 57 C LIG 1 -5.477 -1.381 1.931 0.00 0.00 +0.125 C ATOM 58 C LIG 1 -4.124 -1.270 2.667 0.00 0.00 +0.217 C ATOM 59 O LIG 1 -3.974 -0.027 3.385 0.00 0.00 -0.365 OA ATOM 60 C LIG 1 -5.232 0.556 3.751 0.00 0.00 +0.176 C ATOM 61 C LIG 1 -6.325 -0.490 4.036 0.00 0.00 +0.112 C BRANCH 56 62 ATOM 62 C LIG 1 -7.908 -1.110 2.275 0.00 0.00 +0.104 C BRANCH 62 68 ATOM 63 C LIG 1 -11.930 -4.425 1.871 0.00 0.00 +0.025 C ATOM 64 C LIG 1 -10.639 -3.623 2.040 0.00 0.00 +0.065 C ATOM 65 N LIG 1 -9.521 -4.365 1.435 0.00 0.00 -0.311 NA ATOM 66 H LIG 1 -9.713 -4.487 0.442 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 -8.288 -3.577 1.602 0.00 0.00 +0.101 C ATOM 68 C LIG 1 -8.369 -2.087 1.146 0.00 0.00 +0.085 C ATOM 69 N LIG 1 -9.705 -1.638 0.654 0.00 0.00 -0.287 NA ATOM 70 C LIG 1 -10.804 -2.178 1.491 0.00 0.00 +0.103 C BRANCH 69 71 ATOM 71 C LIG 1 -9.874 -1.940 -0.785 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 -11.193 -1.392 -1.354 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -11.402 -0.021 -1.283 0.00 0.00 -0.268 N ATOM 74 C LIG 1 -12.567 0.647 -1.586 0.00 0.00 +0.057 A ATOM 75 C LIG 1 -12.422 1.971 -1.469 0.00 0.00 +0.048 A ATOM 76 N LIG 1 -13.455 2.832 -1.710 0.00 0.00 -0.324 N ATOM 77 H LIG 1 -13.334 3.833 -1.635 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 -14.710 2.400 -2.086 0.00 0.00 +0.253 A ATOM 79 C LIG 1 -14.895 0.911 -2.197 0.00 0.00 +0.023 A ATOM 80 O LIG 1 -15.614 3.194 -2.323 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 -11.034 2.373 -1.065 0.00 0.00 +0.023 C ATOM 82 C LIG 1 -10.337 3.168 -2.174 0.00 0.00 +0.019 C ATOM 83 C LIG 1 -11.018 3.161 0.246 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -13.840 0.101 -1.970 0.00 0.00 +0.034 A ATOM 85 C LIG 1 -10.381 0.973 -0.881 0.00 0.00 +0.126 C ATOM 86 O LIG 1 -11.997 -2.182 -1.861 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 -16.246 0.408 -2.623 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 -17.175 0.135 -1.460 0.00 0.00 -0.043 A ATOM 89 C LIG 1 -17.219 -1.141 -0.878 0.00 0.00 +0.005 A ATOM 90 C LIG 1 -18.069 -1.398 0.199 0.00 0.00 +0.015 A ATOM 91 C LIG 1 -18.875 -0.380 0.702 0.00 0.00 +0.018 A ATOM 92 BR LIG 1 -20.040 -0.728 2.147 0.00 0.00 -0.050 Br ATOM 93 C LIG 1 -18.831 0.896 0.141 0.00 0.00 +0.015 A ATOM 94 C LIG 1 -17.982 1.155 -0.936 0.00 0.00 +0.005 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 69 71 ENDBRANCH 62 68 ENDBRANCH 56 62 ENDBRANCH 52 58 ENDBRANCH 51 53 ENDBRANCH 1 51 TORSDOF 18