REMARK Name = BDB042238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.235 0.668 -1.054 0.00 0.00 -0.044 A ATOM 2 C LIG 1 -0.993 0.693 -0.379 0.00 0.00 -0.044 A ATOM 3 C LIG 1 -0.761 1.687 0.589 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.732 2.642 0.888 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -2.951 2.622 0.222 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.199 1.646 -0.742 0.00 0.00 +0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.116 -0.306 -0.647 0.00 0.00 +0.035 C BRANCH 7 8 ATOM 8 C LIG 1 1.006 0.074 -1.839 0.00 0.00 +0.007 C BRANCH 8 9 ATOM 9 C LIG 1 2.030 1.197 -1.597 0.00 0.00 +0.033 C BRANCH 9 10 ATOM 10 C LIG 1 3.224 0.882 -0.675 0.00 0.00 +0.132 C ATOM 11 O LIG 1 2.750 0.666 0.662 0.00 0.00 -0.374 OA ATOM 12 C LIG 1 3.850 0.421 1.547 0.00 0.00 +0.175 C ATOM 13 C LIG 1 4.665 -0.803 1.105 0.00 0.00 +0.112 C ATOM 14 N LIG 1 5.198 -0.629 -0.259 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 4.062 -0.323 -1.167 0.00 0.00 +0.116 C BRANCH 14 16 ATOM 16 C LIG 1 5.902 -1.839 -0.754 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 7.207 -2.251 0.002 0.00 0.00 +0.085 C ATOM 18 N LIG 1 8.279 -1.232 -0.186 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 9.452 -1.771 -0.894 0.00 0.00 +0.103 C ATOM 20 C LIG 1 9.061 -2.637 -2.124 0.00 0.00 +0.065 C ATOM 21 C LIG 1 10.315 -3.149 -2.834 0.00 0.00 +0.025 C ATOM 22 N LIG 1 8.169 -3.770 -1.810 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 8.646 -4.660 -1.937 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 7.637 -3.682 -0.449 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 8.624 -0.565 1.085 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 9.733 0.500 0.921 0.00 0.00 +0.234 C ATOM 27 N LIG 1 10.868 0.343 1.716 0.00 0.00 -0.268 N ATOM 28 C LIG 1 12.008 1.116 1.676 0.00 0.00 +0.057 A ATOM 29 C LIG 1 12.901 0.735 2.597 0.00 0.00 +0.048 A ATOM 30 N LIG 1 14.107 1.358 2.735 0.00 0.00 -0.324 N ATOM 31 H LIG 1 14.768 1.073 3.448 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 14.497 2.410 1.935 0.00 0.00 +0.253 A ATOM 33 C LIG 1 13.523 2.822 0.865 0.00 0.00 +0.023 A ATOM 34 O LIG 1 15.575 2.972 2.101 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 12.425 -0.415 3.432 0.00 0.00 +0.023 C ATOM 36 C LIG 1 13.342 -1.636 3.307 0.00 0.00 +0.019 C ATOM 37 C LIG 1 12.257 -0.017 4.903 0.00 0.00 +0.019 C ATOM 38 C LIG 1 12.329 2.198 0.786 0.00 0.00 +0.034 A ATOM 39 C LIG 1 11.046 -0.684 2.769 0.00 0.00 +0.126 C ATOM 40 O LIG 1 9.592 1.426 0.118 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 13.936 3.941 -0.047 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 14.736 3.455 -1.238 0.00 0.00 -0.043 A ATOM 43 C LIG 1 16.139 3.418 -1.187 0.00 0.00 +0.007 A ATOM 44 C LIG 1 16.872 2.942 -2.275 0.00 0.00 +0.038 A ATOM 45 C LIG 1 16.204 2.498 -3.409 0.00 0.00 +0.123 A ATOM 46 F LIG 1 16.908 2.035 -4.451 0.00 0.00 -0.205 F ATOM 47 C LIG 1 14.816 2.523 -3.479 0.00 0.00 +0.038 A ATOM 48 C LIG 1 14.081 2.999 -2.394 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 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 1 49 ATOM 49 C LIG 1 -2.606 -0.391 -2.074 0.00 0.00 +0.035 C BRANCH 49 50 ATOM 50 C LIG 1 -3.664 -1.389 -1.576 0.00 0.00 +0.007 C BRANCH 50 51 ATOM 51 C LIG 1 -3.245 -2.125 -0.300 0.00 0.00 +0.033 C BRANCH 51 54 ATOM 52 N LIG 1 -5.866 -1.783 1.669 0.00 0.00 -0.296 NA ATOM 53 C LIG 1 -5.693 -2.650 0.482 0.00 0.00 +0.116 C ATOM 54 C LIG 1 -4.258 -3.165 0.206 0.00 0.00 +0.132 C ATOM 55 O LIG 1 -3.677 -3.818 1.354 0.00 0.00 -0.374 OA ATOM 56 C LIG 1 -4.256 -3.431 2.607 0.00 0.00 +0.175 C ATOM 57 C LIG 1 -4.767 -1.984 2.628 0.00 0.00 +0.112 C BRANCH 52 58 ATOM 58 C LIG 1 -6.041 -0.360 1.324 0.00 0.00 +0.104 C BRANCH 58 64 ATOM 59 C LIG 1 -8.771 3.509 2.814 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -8.130 2.201 2.350 0.00 0.00 +0.065 C ATOM 61 N LIG 1 -9.146 1.142 2.343 0.00 0.00 -0.311 NA ATOM 62 H LIG 1 -9.555 1.029 3.271 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 -8.537 -0.141 1.935 0.00 0.00 +0.101 C ATOM 64 C LIG 1 -7.476 -0.051 0.786 0.00 0.00 +0.085 C ATOM 65 N LIG 1 -7.490 1.240 0.035 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 -7.433 2.387 0.968 0.00 0.00 +0.103 C BRANCH 65 67 ATOM 67 C LIG 1 -8.711 1.331 -0.816 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 C LIG 1 -8.697 0.291 -1.952 0.00 0.00 +0.234 C ATOM 69 N LIG 1 -9.886 -0.332 -2.304 0.00 0.00 -0.268 N ATOM 70 C LIG 1 -11.207 -0.052 -2.050 0.00 0.00 +0.057 A ATOM 71 C LIG 1 -11.998 -1.052 -2.461 0.00 0.00 +0.048 A ATOM 72 N LIG 1 -13.353 -1.023 -2.290 0.00 0.00 -0.324 N ATOM 73 H LIG 1 -13.935 -1.796 -2.587 0.00 0.00 +0.169 HD ATOM 74 C LIG 1 -14.006 0.026 -1.682 0.00 0.00 +0.253 A ATOM 75 C LIG 1 -13.138 1.174 -1.244 0.00 0.00 +0.023 A ATOM 76 O LIG 1 -15.223 0.024 -1.535 0.00 0.00 -0.268 OA ATOM 77 C LIG 1 -11.238 -2.185 -3.089 0.00 0.00 +0.023 C ATOM 78 C LIG 1 -11.292 -3.439 -2.210 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -11.716 -2.502 -4.508 0.00 0.00 +0.019 C ATOM 80 C LIG 1 -11.809 1.123 -1.478 0.00 0.00 +0.034 A ATOM 81 C LIG 1 -9.814 -1.573 -3.104 0.00 0.00 +0.126 C ATOM 82 O LIG 1 -7.641 -0.032 -2.510 0.00 0.00 -0.274 OA BRANCH 75 83 ATOM 83 C LIG 1 -13.826 2.353 -0.615 0.00 0.00 +0.075 C BRANCH 83 84 ATOM 84 C LIG 1 -14.022 2.178 0.875 0.00 0.00 -0.043 A ATOM 85 C LIG 1 -15.211 1.624 1.377 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -15.375 1.423 2.747 0.00 0.00 +0.038 A ATOM 87 C LIG 1 -14.349 1.772 3.618 0.00 0.00 +0.123 A ATOM 88 F LIG 1 -14.505 1.574 4.934 0.00 0.00 -0.205 F ATOM 89 C LIG 1 -13.163 2.318 3.143 0.00 0.00 +0.038 A ATOM 90 C LIG 1 -12.995 2.517 1.772 0.00 0.00 +0.007 A ENDBRANCH 83 84 ENDBRANCH 75 83 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 58 64 ENDBRANCH 52 58 ENDBRANCH 51 54 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 20