REMARK Name = BDB042245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.503 -1.244 -1.415 0.00 0.00 +0.015 C ATOM 2 C LIG 1 0.516 0.036 -2.293 0.00 0.00 +0.021 C ATOM 3 C LIG 1 0.321 -2.433 -2.398 0.00 0.00 +0.021 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.692 -1.309 -0.435 0.00 0.00 -0.037 A ATOM 5 C LIG 1 -1.725 -0.357 -0.427 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -2.821 -0.475 0.441 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -2.915 -1.550 1.321 0.00 0.00 +0.121 A ATOM 8 C LIG 1 -1.887 -2.490 1.343 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -0.792 -2.376 0.478 0.00 0.00 +0.008 A BRANCH 7 10 ATOM 10 O LIG 1 -3.934 -1.796 2.199 0.00 0.00 -0.489 OA BRANCH 10 11 ATOM 11 C LIG 1 -5.148 -1.038 2.071 0.00 0.00 +0.261 C BRANCH 11 12 ATOM 12 C LIG 1 -6.029 -1.564 0.922 0.00 0.00 +0.170 C ATOM 13 O LIG 1 -6.658 -2.787 1.371 0.00 0.00 -0.371 OA ATOM 14 C LIG 1 -8.004 -2.913 0.922 0.00 0.00 +0.175 C ATOM 15 C LIG 1 -8.878 -1.735 1.402 0.00 0.00 +0.112 C ATOM 16 N LIG 1 -8.209 -0.419 1.343 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 -7.041 -0.487 0.455 0.00 0.00 +0.119 C BRANCH 16 18 ATOM 18 C LIG 1 -9.113 0.683 0.977 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -10.289 0.948 1.966 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -11.114 2.071 1.451 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -11.629 2.936 2.530 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -11.900 2.254 3.900 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -13.190 1.429 3.876 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -10.789 1.427 4.405 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -11.136 0.521 4.713 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -9.736 1.229 3.394 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -12.153 1.639 0.493 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -12.698 2.792 -0.368 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -13.745 2.534 -1.247 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -14.430 1.398 -1.613 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -15.399 1.688 -2.493 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -16.220 0.730 -3.016 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -16.942 0.969 -3.684 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -16.118 -0.602 -2.690 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -15.047 -0.951 -1.696 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -16.846 -1.449 -3.197 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -15.476 3.147 -2.839 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -15.257 3.401 -4.333 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -16.798 3.768 -2.376 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -14.246 0.027 -1.218 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -14.289 3.682 -2.004 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -12.235 3.938 -0.288 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -14.891 -2.403 -1.341 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 -15.774 -2.828 -0.189 0.00 0.00 -0.043 A ATOM 45 C LIG 1 -15.329 -2.705 1.139 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -16.157 -3.087 2.196 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -17.427 -3.587 1.930 0.00 0.00 +0.123 A ATOM 48 F LIG 1 -18.220 -3.952 2.947 0.00 0.00 -0.205 F ATOM 49 C LIG 1 -17.888 -3.709 0.625 0.00 0.00 +0.038 A ATOM 50 C LIG 1 -17.063 -3.328 -0.434 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 1 4 BRANCH 1 54 ATOM 51 C LIG 1 4.397 -1.118 0.611 0.00 0.00 +0.121 A ATOM 52 C LIG 1 3.333 -0.329 1.046 0.00 0.00 +0.046 A ATOM 53 C LIG 1 2.086 -0.390 0.411 0.00 0.00 +0.008 A ATOM 54 C LIG 1 1.862 -1.257 -0.674 0.00 0.00 -0.037 A ATOM 55 C LIG 1 2.936 -2.059 -1.086 0.00 0.00 +0.008 A ATOM 56 C LIG 1 4.187 -1.990 -0.454 0.00 0.00 +0.046 A BRANCH 51 57 ATOM 57 O LIG 1 5.571 -0.914 1.284 0.00 0.00 -0.489 OA BRANCH 57 58 ATOM 58 C LIG 1 6.754 -1.597 0.849 0.00 0.00 +0.261 C BRANCH 58 61 ATOM 59 N LIG 1 8.549 1.530 -0.556 0.00 0.00 -0.296 NA ATOM 60 C LIG 1 8.098 0.544 0.428 0.00 0.00 +0.119 C ATOM 61 C LIG 1 7.581 -0.788 -0.173 0.00 0.00 +0.170 C ATOM 62 O LIG 1 6.861 -0.636 -1.411 0.00 0.00 -0.371 OA ATOM 63 C LIG 1 6.434 0.709 -1.639 0.00 0.00 +0.175 C ATOM 64 C LIG 1 7.638 1.662 -1.697 0.00 0.00 +0.112 C BRANCH 59 65 ATOM 65 C LIG 1 9.987 1.573 -0.856 0.00 0.00 +0.104 C BRANCH 65 71 ATOM 66 C LIG 1 11.179 -2.961 -2.288 0.00 0.00 +0.025 C ATOM 67 C LIG 1 11.995 -1.776 -2.813 0.00 0.00 +0.065 C ATOM 68 N LIG 1 11.155 -0.914 -3.658 0.00 0.00 -0.311 NA ATOM 69 H LIG 1 11.770 -0.284 -4.172 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 10.235 -0.081 -2.852 0.00 0.00 +0.101 C ATOM 71 C LIG 1 10.716 0.307 -1.419 0.00 0.00 +0.085 C ATOM 72 N LIG 1 12.210 0.336 -1.308 0.00 0.00 -0.287 NA ATOM 73 C LIG 1 12.727 -1.008 -1.671 0.00 0.00 +0.103 C BRANCH 72 74 ATOM 74 C LIG 1 12.860 1.410 -2.092 0.00 0.00 +0.181 C BRANCH 74 75 ATOM 75 C LIG 1 12.935 2.719 -1.298 0.00 0.00 +0.234 C ATOM 76 N LIG 1 13.607 2.784 -0.091 0.00 0.00 -0.268 N ATOM 77 C LIG 1 14.526 1.971 0.529 0.00 0.00 +0.057 A ATOM 78 C LIG 1 14.730 2.354 1.796 0.00 0.00 +0.048 A ATOM 79 N LIG 1 15.581 1.684 2.629 0.00 0.00 -0.324 N ATOM 80 H LIG 1 15.679 1.954 3.599 0.00 0.00 +0.169 HD ATOM 81 C LIG 1 16.293 0.574 2.231 0.00 0.00 +0.253 A ATOM 82 C LIG 1 16.168 0.200 0.781 0.00 0.00 +0.023 A ATOM 83 O LIG 1 17.006 -0.045 3.012 0.00 0.00 -0.268 OA ATOM 84 C LIG 1 13.922 3.559 2.184 0.00 0.00 +0.023 C ATOM 85 C LIG 1 12.832 3.196 3.199 0.00 0.00 +0.019 C ATOM 86 C LIG 1 14.789 4.707 2.708 0.00 0.00 +0.019 C ATOM 87 C LIG 1 15.316 0.895 -0.004 0.00 0.00 +0.034 A ATOM 88 C LIG 1 13.305 3.916 0.808 0.00 0.00 +0.126 C ATOM 89 O LIG 1 12.338 3.711 -1.736 0.00 0.00 -0.274 OA BRANCH 82 90 ATOM 90 C LIG 1 17.074 -0.887 0.274 0.00 0.00 +0.075 C BRANCH 90 91 ATOM 91 C LIG 1 16.379 -2.223 0.141 0.00 0.00 -0.043 A ATOM 92 C LIG 1 16.108 -2.997 1.281 0.00 0.00 +0.007 A ATOM 93 C LIG 1 15.434 -4.212 1.167 0.00 0.00 +0.038 A ATOM 94 C LIG 1 15.024 -4.654 -0.087 0.00 0.00 +0.123 A ATOM 95 F LIG 1 14.361 -5.813 -0.194 0.00 0.00 -0.205 F ATOM 96 C LIG 1 15.291 -3.910 -1.230 0.00 0.00 +0.038 A ATOM 97 C LIG 1 15.972 -2.697 -1.117 0.00 0.00 +0.007 A ENDBRANCH 90 91 ENDBRANCH 82 90 ENDBRANCH 74 75 ENDBRANCH 72 74 ENDBRANCH 65 71 ENDBRANCH 59 65 ENDBRANCH 58 61 ENDBRANCH 57 58 ENDBRANCH 51 57 ENDBRANCH 1 54 TORSDOF 20