REMARK Name = BDB042317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.730 -0.422 -1.905 0.00 0.00 +0.123 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.049 -2.418 -1.048 0.00 0.00 +0.243 C ATOM 3 N LIG 1 1.428 -1.692 -2.023 0.00 0.00 -0.312 N ATOM 4 H LIG 1 1.252 -2.239 -2.861 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 2.383 -3.575 -1.311 0.00 0.00 -0.273 OA BRANCH 2 8 ATOM 6 N LIG 1 4.245 -0.889 1.685 0.00 0.00 -0.296 NA ATOM 7 C LIG 1 3.852 -1.472 0.381 0.00 0.00 +0.125 C ATOM 8 C LIG 1 2.341 -1.776 0.314 0.00 0.00 +0.217 C ATOM 9 O LIG 1 1.865 -2.637 1.359 0.00 0.00 -0.365 OA ATOM 10 C LIG 1 2.839 -2.876 2.373 0.00 0.00 +0.176 C ATOM 11 C LIG 1 3.551 -1.583 2.795 0.00 0.00 +0.112 C BRANCH 6 12 ATOM 12 C LIG 1 5.709 -0.897 1.883 0.00 0.00 +0.104 C BRANCH 12 18 ATOM 13 C LIG 1 8.233 3.239 2.993 0.00 0.00 +0.025 C ATOM 14 C LIG 1 7.589 1.917 2.578 0.00 0.00 +0.065 C ATOM 15 N LIG 1 6.294 2.223 1.938 0.00 0.00 -0.311 NA ATOM 16 H LIG 1 5.551 2.025 2.608 0.00 0.00 +0.122 HD ATOM 17 C LIG 1 6.066 1.395 0.745 0.00 0.00 +0.101 C ATOM 18 C LIG 1 6.551 -0.077 0.854 0.00 0.00 +0.085 C ATOM 19 N LIG 1 7.981 -0.191 1.257 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 8.558 1.094 1.684 0.00 0.00 +0.103 C BRANCH 19 21 ATOM 21 C LIG 1 8.807 -0.928 0.277 0.00 0.00 +0.181 C BRANCH 21 22 ATOM 22 C LIG 1 9.034 -0.189 -1.042 0.00 0.00 +0.234 C ATOM 23 N LIG 1 10.160 0.587 -1.272 0.00 0.00 -0.268 N ATOM 24 C LIG 1 11.328 0.850 -0.586 0.00 0.00 +0.057 A ATOM 25 C LIG 1 12.042 1.801 -1.210 0.00 0.00 +0.048 A ATOM 26 N LIG 1 13.228 2.270 -0.718 0.00 0.00 -0.324 N ATOM 27 H LIG 1 13.731 3.018 -1.179 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 13.781 1.815 0.455 0.00 0.00 +0.253 A ATOM 29 C LIG 1 13.054 0.683 1.118 0.00 0.00 +0.023 A ATOM 30 O LIG 1 14.799 2.313 0.923 0.00 0.00 -0.268 OA ATOM 31 C LIG 1 11.402 2.302 -2.469 0.00 0.00 +0.023 C ATOM 32 C LIG 1 12.294 2.092 -3.694 0.00 0.00 +0.019 C ATOM 33 C LIG 1 11.002 3.777 -2.355 0.00 0.00 +0.019 C ATOM 34 C LIG 1 11.877 0.263 0.609 0.00 0.00 +0.034 A ATOM 35 C LIG 1 10.158 1.387 -2.520 0.00 0.00 +0.126 C ATOM 36 O LIG 1 8.149 -0.260 -1.910 0.00 0.00 -0.274 OA BRANCH 29 37 ATOM 37 C LIG 1 13.694 0.087 2.340 0.00 0.00 +0.075 C BRANCH 37 38 ATOM 38 C LIG 1 14.845 -0.838 2.006 0.00 0.00 -0.043 A ATOM 39 C LIG 1 14.602 -2.136 1.524 0.00 0.00 +0.007 A ATOM 40 C LIG 1 15.665 -2.979 1.190 0.00 0.00 +0.038 A ATOM 41 C LIG 1 16.969 -2.523 1.341 0.00 0.00 +0.123 A ATOM 42 F LIG 1 17.988 -3.330 1.020 0.00 0.00 -0.205 F ATOM 43 C LIG 1 17.233 -1.244 1.818 0.00 0.00 +0.038 A ATOM 44 C LIG 1 16.172 -0.401 2.143 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 12 18 ENDBRANCH 6 12 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 45 ATOM 45 C LIG 1 -0.638 -0.562 -1.220 0.00 0.00 +0.123 C BRANCH 45 46 ATOM 46 N LIG 1 -1.431 0.654 -1.284 0.00 0.00 -0.312 N ATOM 47 H LIG 1 -1.430 1.273 -0.484 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 -2.119 0.991 -2.435 0.00 0.00 +0.243 C ATOM 49 O LIG 1 -2.021 0.315 -3.458 0.00 0.00 -0.273 OA BRANCH 48 50 ATOM 50 C LIG 1 -2.997 2.265 -2.347 0.00 0.00 +0.217 C ATOM 51 O LIG 1 -3.603 2.666 -3.578 0.00 0.00 -0.365 OA ATOM 52 C LIG 1 -4.702 1.824 -3.942 0.00 0.00 +0.176 C ATOM 53 C LIG 1 -5.776 1.778 -2.842 0.00 0.00 +0.112 C ATOM 54 N LIG 1 -5.271 1.401 -1.502 0.00 0.00 -0.296 NA ATOM 55 C LIG 1 -4.053 2.199 -1.218 0.00 0.00 +0.125 C BRANCH 54 56 ATOM 56 C LIG 1 -5.027 -0.044 -1.350 0.00 0.00 +0.104 C BRANCH 56 57 ATOM 57 C LIG 1 -6.284 -0.986 -1.277 0.00 0.00 +0.085 C ATOM 58 N LIG 1 -7.304 -0.702 -0.240 0.00 0.00 -0.287 NA ATOM 59 C LIG 1 -6.766 -0.859 1.124 0.00 0.00 +0.103 C ATOM 60 C LIG 1 -5.889 -2.140 1.278 0.00 0.00 +0.065 C ATOM 61 C LIG 1 -6.168 -2.825 2.612 0.00 0.00 +0.025 C ATOM 62 N LIG 1 -6.128 -3.105 0.180 0.00 0.00 -0.311 NA ATOM 63 H LIG 1 -7.137 -3.254 0.158 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 -5.780 -2.464 -1.107 0.00 0.00 +0.101 C BRANCH 58 65 ATOM 65 C LIG 1 -8.030 0.559 -0.428 0.00 0.00 +0.181 C BRANCH 65 66 ATOM 66 C LIG 1 -9.352 0.614 0.360 0.00 0.00 +0.234 C ATOM 67 N LIG 1 -10.339 -0.305 0.020 0.00 0.00 -0.268 N ATOM 68 C LIG 1 -11.647 -0.305 0.451 0.00 0.00 +0.057 A ATOM 69 C LIG 1 -12.327 -1.352 -0.030 0.00 0.00 +0.048 A ATOM 70 N LIG 1 -13.644 -1.555 0.270 0.00 0.00 -0.324 N ATOM 71 H LIG 1 -14.138 -2.377 -0.058 0.00 0.00 +0.169 HD ATOM 72 C LIG 1 -14.362 -0.702 1.078 0.00 0.00 +0.253 A ATOM 73 C LIG 1 -13.637 0.530 1.547 0.00 0.00 +0.023 A ATOM 74 O LIG 1 -15.520 -0.947 1.403 0.00 0.00 -0.268 OA ATOM 75 C LIG 1 -11.492 -2.240 -0.904 0.00 0.00 +0.023 C ATOM 76 C LIG 1 -12.016 -2.268 -2.342 0.00 0.00 +0.019 C ATOM 77 C LIG 1 -11.381 -3.663 -0.344 0.00 0.00 +0.019 C ATOM 78 C LIG 1 -12.325 0.670 1.260 0.00 0.00 +0.034 A ATOM 79 C LIG 1 -10.127 -1.501 -0.831 0.00 0.00 +0.126 C ATOM 80 O LIG 1 -9.502 1.497 1.212 0.00 0.00 -0.274 OA BRANCH 73 81 ATOM 81 C LIG 1 -14.421 1.532 2.348 0.00 0.00 +0.075 C BRANCH 81 82 ATOM 82 C LIG 1 -15.267 2.437 1.476 0.00 0.00 -0.043 A ATOM 83 C LIG 1 -14.697 3.554 0.843 0.00 0.00 +0.007 A ATOM 84 C LIG 1 -15.472 4.361 0.004 0.00 0.00 +0.038 A ATOM 85 C LIG 1 -16.809 4.045 -0.210 0.00 0.00 +0.123 A ATOM 86 F LIG 1 -17.544 4.807 -1.028 0.00 0.00 -0.205 F ATOM 87 C LIG 1 -17.387 2.943 0.404 0.00 0.00 +0.038 A ATOM 88 C LIG 1 -16.621 2.141 1.249 0.00 0.00 +0.007 A ENDBRANCH 81 82 ENDBRANCH 73 81 ENDBRANCH 65 66 ENDBRANCH 58 65 ENDBRANCH 56 57 ENDBRANCH 54 56 ENDBRANCH 48 50 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 17