REMARK Name = BDB042233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.331 -0.916 2.228 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.023 -0.745 1.450 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -0.783 0.727 1.095 0.00 0.00 +0.009 C BRANCH 3 4 ATOM 4 C LIG 1 0.609 0.959 0.506 0.00 0.00 +0.096 C BRANCH 4 5 ATOM 5 C LIG 1 1.696 1.046 1.565 0.00 0.00 +0.213 C ATOM 6 N LIG 1 2.950 1.266 1.027 0.00 0.00 -0.311 N ATOM 7 H LIG 1 2.996 1.548 0.057 0.00 0.00 +0.149 HD ATOM 8 O LIG 1 1.485 0.945 2.767 0.00 0.00 -0.276 OA BRANCH 6 9 ATOM 9 C LIG 1 4.081 1.605 1.889 0.00 0.00 +0.087 C ATOM 10 C LIG 1 5.424 1.249 1.217 0.00 0.00 +0.106 C ATOM 11 N LIG 1 6.584 1.584 2.058 0.00 0.00 -0.299 NA ATOM 12 C LIG 1 6.519 2.933 2.641 0.00 0.00 +0.084 C ATOM 13 C LIG 1 5.365 3.794 2.128 0.00 0.00 +0.017 C ATOM 14 C LIG 1 4.020 3.093 2.279 0.00 0.00 +0.025 C BRANCH 11 15 ATOM 15 C LIG 1 7.852 1.307 1.361 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 9.116 1.264 2.280 0.00 0.00 +0.085 C ATOM 17 N LIG 1 10.402 0.949 1.585 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 11.513 1.143 2.561 0.00 0.00 +0.103 C ATOM 19 C LIG 1 11.255 0.506 3.961 0.00 0.00 +0.065 C ATOM 20 C LIG 1 11.107 1.561 5.062 0.00 0.00 +0.025 C ATOM 21 N LIG 1 10.106 -0.420 3.959 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 10.335 -1.145 3.275 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 8.886 0.243 3.443 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 10.619 1.768 0.374 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 11.967 1.490 -0.315 0.00 0.00 +0.234 C ATOM 26 N LIG 1 12.137 0.240 -0.896 0.00 0.00 -0.268 N ATOM 27 C LIG 1 13.222 -0.184 -1.629 0.00 0.00 +0.057 A ATOM 28 C LIG 1 13.078 -1.449 -2.041 0.00 0.00 +0.048 A ATOM 29 N LIG 1 14.032 -2.073 -2.793 0.00 0.00 -0.324 N ATOM 30 H LIG 1 13.907 -3.026 -3.109 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 15.198 -1.451 -3.183 0.00 0.00 +0.253 A ATOM 32 C LIG 1 15.377 -0.031 -2.722 0.00 0.00 +0.023 A ATOM 33 O LIG 1 16.026 -2.027 -3.879 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 11.780 -2.064 -1.606 0.00 0.00 +0.023 C ATOM 35 C LIG 1 10.878 -2.379 -2.802 0.00 0.00 +0.019 C ATOM 36 C LIG 1 11.989 -3.313 -0.747 0.00 0.00 +0.019 C ATOM 37 C LIG 1 14.402 0.551 -1.992 0.00 0.00 +0.034 A ATOM 38 C LIG 1 11.193 -0.897 -0.762 0.00 0.00 +0.126 C ATOM 39 O LIG 1 12.809 2.393 -0.351 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 16.619 0.688 -3.162 0.00 0.00 +0.075 C BRANCH 40 41 ATOM 41 C LIG 1 17.769 0.540 -2.190 0.00 0.00 -0.043 A ATOM 42 C LIG 1 17.959 1.482 -1.165 0.00 0.00 +0.007 A ATOM 43 C LIG 1 19.017 1.341 -0.265 0.00 0.00 +0.038 A ATOM 44 C LIG 1 19.879 0.258 -0.384 0.00 0.00 +0.123 A ATOM 45 F LIG 1 20.896 0.127 0.480 0.00 0.00 -0.205 F ATOM 46 C LIG 1 19.702 -0.691 -1.384 0.00 0.00 +0.038 A ATOM 47 C LIG 1 18.647 -0.551 -2.287 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 6 9 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 48 ATOM 48 C LIG 1 -2.656 -2.381 2.543 0.00 0.00 +0.009 C BRANCH 48 49 ATOM 49 C LIG 1 -3.095 -3.192 1.324 0.00 0.00 +0.096 C BRANCH 49 52 ATOM 50 N LIG 1 -4.493 -2.662 -0.594 0.00 0.00 -0.311 N ATOM 51 H LIG 1 -3.627 -2.693 -1.117 0.00 0.00 +0.149 HD ATOM 52 C LIG 1 -4.431 -2.718 0.784 0.00 0.00 +0.213 C ATOM 53 O LIG 1 -5.380 -2.433 1.508 0.00 0.00 -0.276 OA BRANCH 50 56 ATOM 54 N LIG 1 -6.820 0.022 -1.945 0.00 0.00 -0.299 NA ATOM 55 C LIG 1 -5.775 -0.598 -1.115 0.00 0.00 +0.106 C ATOM 56 C LIG 1 -5.684 -2.139 -1.258 0.00 0.00 +0.087 C ATOM 57 C LIG 1 -5.728 -2.570 -2.733 0.00 0.00 +0.025 C ATOM 58 C LIG 1 -5.584 -1.378 -3.677 0.00 0.00 +0.017 C ATOM 59 C LIG 1 -6.629 -0.293 -3.375 0.00 0.00 +0.084 C BRANCH 54 60 ATOM 60 C LIG 1 -8.194 -0.335 -1.509 0.00 0.00 +0.104 C BRANCH 60 66 ATOM 61 C LIG 1 -8.851 1.903 3.179 0.00 0.00 +0.025 C ATOM 62 C LIG 1 -9.835 1.651 2.035 0.00 0.00 +0.065 C ATOM 63 N LIG 1 -9.417 2.353 0.808 0.00 0.00 -0.311 NA ATOM 64 H LIG 1 -10.215 2.289 0.168 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 -8.332 1.613 0.124 0.00 0.00 +0.101 C ATOM 66 C LIG 1 -8.585 0.074 -0.054 0.00 0.00 +0.085 C ATOM 67 N LIG 1 -9.981 -0.277 0.387 0.00 0.00 -0.287 NA ATOM 68 C LIG 1 -10.087 0.133 1.817 0.00 0.00 +0.103 C BRANCH 67 69 ATOM 69 C LIG 1 -10.317 -1.717 0.279 0.00 0.00 +0.181 C BRANCH 69 70 ATOM 70 C LIG 1 -10.660 -2.167 -1.146 0.00 0.00 +0.234 C ATOM 71 N LIG 1 -11.571 -1.481 -1.925 0.00 0.00 -0.268 N ATOM 72 C LIG 1 -12.518 -0.523 -1.655 0.00 0.00 +0.057 A ATOM 73 C LIG 1 -13.060 -0.049 -2.784 0.00 0.00 +0.048 A ATOM 74 N LIG 1 -14.008 0.936 -2.776 0.00 0.00 -0.324 N ATOM 75 H LIG 1 -14.377 1.317 -3.639 0.00 0.00 +0.169 HD ATOM 76 C LIG 1 -14.479 1.508 -1.615 0.00 0.00 +0.253 A ATOM 77 C LIG 1 -13.947 0.928 -0.335 0.00 0.00 +0.023 A ATOM 78 O LIG 1 -15.288 2.429 -1.632 0.00 0.00 -0.268 OA ATOM 79 C LIG 1 -12.496 -0.686 -4.020 0.00 0.00 +0.023 C ATOM 80 C LIG 1 -11.649 0.310 -4.820 0.00 0.00 +0.019 C ATOM 81 C LIG 1 -13.573 -1.316 -4.905 0.00 0.00 +0.019 C ATOM 82 C LIG 1 -13.009 -0.041 -0.395 0.00 0.00 +0.034 A ATOM 83 C LIG 1 -11.607 -1.776 -3.373 0.00 0.00 +0.126 C ATOM 84 O LIG 1 -10.076 -3.162 -1.607 0.00 0.00 -0.274 OA BRANCH 77 85 ATOM 85 C LIG 1 -14.472 1.492 0.955 0.00 0.00 +0.075 C BRANCH 85 86 ATOM 86 C LIG 1 -15.721 0.795 1.448 0.00 0.00 -0.043 A ATOM 87 C LIG 1 -16.989 1.235 1.035 0.00 0.00 +0.007 A ATOM 88 C LIG 1 -18.141 0.586 1.484 0.00 0.00 +0.038 A ATOM 89 C LIG 1 -18.027 -0.501 2.341 0.00 0.00 +0.123 A ATOM 90 F LIG 1 -19.134 -1.122 2.772 0.00 0.00 -0.205 F ATOM 91 C LIG 1 -16.781 -0.957 2.754 0.00 0.00 +0.038 A ATOM 92 C LIG 1 -15.628 -0.312 2.308 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 52 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 21