REMARK Name = BDB042255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.210 -0.734 -2.119 0.00 0.00 +0.077 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.105 0.741 -1.968 0.00 0.00 -0.001 A ATOM 3 C LIG 1 1.314 1.135 -1.370 0.00 0.00 +0.124 A ATOM 4 C LIG 1 1.642 2.483 -1.201 0.00 0.00 +0.046 A ATOM 5 C LIG 1 0.733 3.467 -1.575 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.489 3.101 -2.135 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.798 1.750 -2.331 0.00 0.00 +0.007 A BRANCH 3 8 ATOM 8 O LIG 1 2.254 0.197 -1.033 0.00 0.00 -0.489 OA BRANCH 8 9 ATOM 9 C LIG 1 2.172 -0.170 0.354 0.00 0.00 +0.261 C BRANCH 9 10 ATOM 10 C LIG 1 3.372 -1.068 0.706 0.00 0.00 +0.170 C ATOM 11 O LIG 1 3.323 -2.249 -0.110 0.00 0.00 -0.371 OA ATOM 12 C LIG 1 4.388 -3.162 0.170 0.00 0.00 +0.175 C ATOM 13 C LIG 1 5.706 -2.485 0.591 0.00 0.00 +0.112 C ATOM 14 N LIG 1 5.876 -1.108 0.097 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 4.721 -0.308 0.557 0.00 0.00 +0.119 C BRANCH 14 16 ATOM 16 C LIG 1 6.031 -1.087 -1.385 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 6.450 0.272 -2.072 0.00 0.00 +0.085 C ATOM 18 N LIG 1 7.243 1.171 -1.188 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 7.315 2.564 -1.659 0.00 0.00 +0.103 C ATOM 20 C LIG 1 5.943 3.120 -2.104 0.00 0.00 +0.065 C ATOM 21 C LIG 1 6.067 4.570 -2.565 0.00 0.00 +0.025 C ATOM 22 N LIG 1 5.395 2.313 -3.207 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 6.089 2.285 -3.958 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 5.193 0.941 -2.716 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 8.579 0.629 -0.833 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 9.619 0.639 -1.971 0.00 0.00 +0.234 C ATOM 27 N LIG 1 10.966 0.675 -1.638 0.00 0.00 -0.268 N ATOM 28 C LIG 1 11.658 0.397 -0.486 0.00 0.00 +0.057 A ATOM 29 C LIG 1 12.958 0.687 -0.628 0.00 0.00 +0.048 A ATOM 30 N LIG 1 13.859 0.495 0.379 0.00 0.00 -0.324 N ATOM 31 H LIG 1 14.830 0.759 0.272 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 13.507 -0.027 1.603 0.00 0.00 +0.253 A ATOM 33 C LIG 1 12.074 -0.465 1.741 0.00 0.00 +0.023 A ATOM 34 O LIG 1 14.320 -0.129 2.515 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 13.296 1.238 -1.984 0.00 0.00 +0.023 C ATOM 36 C LIG 1 14.412 0.458 -2.683 0.00 0.00 +0.019 C ATOM 37 C LIG 1 13.645 2.728 -1.905 0.00 0.00 +0.019 C ATOM 38 C LIG 1 11.207 -0.216 0.735 0.00 0.00 +0.034 A ATOM 39 C LIG 1 11.938 1.023 -2.697 0.00 0.00 +0.126 C ATOM 40 O LIG 1 9.296 0.659 -3.164 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 11.695 -1.167 3.015 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 12.024 -2.646 2.983 0.00 0.00 -0.043 A ATOM 43 C LIG 1 13.267 -3.108 3.446 0.00 0.00 +0.007 A ATOM 44 C LIG 1 13.586 -4.465 3.381 0.00 0.00 +0.038 A ATOM 45 C LIG 1 12.665 -5.361 2.853 0.00 0.00 +0.123 A ATOM 46 F LIG 1 12.975 -6.662 2.784 0.00 0.00 -0.205 F ATOM 47 C LIG 1 11.431 -4.925 2.387 0.00 0.00 +0.038 A ATOM 48 C LIG 1 11.109 -3.569 2.449 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 3 8 ENDBRANCH 1 2 BRANCH 1 50 ATOM 49 C LIG 1 -2.578 -1.206 -2.962 0.00 0.00 +0.124 A ATOM 50 C LIG 1 -1.194 -1.141 -3.195 0.00 0.00 -0.001 A ATOM 51 C LIG 1 -0.715 -1.497 -4.465 0.00 0.00 +0.007 A ATOM 52 C LIG 1 -1.589 -1.917 -5.470 0.00 0.00 +0.001 A ATOM 53 C LIG 1 -2.961 -1.978 -5.218 0.00 0.00 +0.004 A ATOM 54 C LIG 1 -3.458 -1.608 -3.970 0.00 0.00 +0.046 A BRANCH 49 55 ATOM 55 O LIG 1 -3.106 -0.777 -1.774 0.00 0.00 -0.489 OA BRANCH 55 56 ATOM 56 C LIG 1 -3.373 -1.883 -0.898 0.00 0.00 +0.261 C BRANCH 56 59 ATOM 57 N LIG 1 -4.435 0.330 2.044 0.00 0.00 -0.296 NA ATOM 58 C LIG 1 -4.616 -0.352 0.754 0.00 0.00 +0.119 C ATOM 59 C LIG 1 -3.476 -1.390 0.556 0.00 0.00 +0.170 C ATOM 60 O LIG 1 -2.180 -0.934 1.011 0.00 0.00 -0.371 OA ATOM 61 C LIG 1 -2.103 0.492 1.075 0.00 0.00 +0.175 C ATOM 62 C LIG 1 -3.162 1.077 2.031 0.00 0.00 +0.112 C BRANCH 57 63 ATOM 63 C LIG 1 -5.562 1.179 2.449 0.00 0.00 +0.104 C BRANCH 63 69 ATOM 64 C LIG 1 -7.013 1.758 7.155 0.00 0.00 +0.025 C ATOM 65 C LIG 1 -6.668 1.330 5.732 0.00 0.00 +0.065 C ATOM 66 N LIG 1 -6.788 -0.134 5.605 0.00 0.00 -0.311 NA ATOM 67 H LIG 1 -7.788 -0.348 5.592 0.00 0.00 +0.122 HD ATOM 68 C LIG 1 -6.266 -0.520 4.270 0.00 0.00 +0.101 C ATOM 69 C LIG 1 -6.752 0.381 3.076 0.00 0.00 +0.085 C ATOM 70 N LIG 1 -7.904 1.218 3.519 0.00 0.00 -0.287 NA ATOM 71 C LIG 1 -7.563 2.059 4.689 0.00 0.00 +0.103 C BRANCH 70 72 ATOM 72 C LIG 1 -8.550 2.015 2.464 0.00 0.00 +0.181 C BRANCH 72 73 ATOM 73 C LIG 1 -9.101 1.141 1.326 0.00 0.00 +0.234 C ATOM 74 N LIG 1 -10.204 0.348 1.619 0.00 0.00 -0.268 N ATOM 75 C LIG 1 -10.906 -0.444 0.739 0.00 0.00 +0.057 A ATOM 76 C LIG 1 -11.905 -1.093 1.343 0.00 0.00 +0.048 A ATOM 77 N LIG 1 -12.735 -1.935 0.659 0.00 0.00 -0.324 N ATOM 78 H LIG 1 -13.486 -2.427 1.127 0.00 0.00 +0.169 HD ATOM 79 C LIG 1 -12.605 -2.174 -0.693 0.00 0.00 +0.253 A ATOM 80 C LIG 1 -11.499 -1.433 -1.394 0.00 0.00 +0.023 A ATOM 81 O LIG 1 -13.354 -2.954 -1.275 0.00 0.00 -0.268 OA ATOM 82 C LIG 1 -11.996 -0.795 2.810 0.00 0.00 +0.023 C ATOM 83 C LIG 1 -11.768 -2.052 3.659 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -13.327 -0.132 3.181 0.00 0.00 +0.019 C ATOM 85 C LIG 1 -10.695 -0.623 -0.673 0.00 0.00 +0.034 A ATOM 86 C LIG 1 -10.812 0.202 2.963 0.00 0.00 +0.126 C ATOM 87 O LIG 1 -8.563 1.198 0.216 0.00 0.00 -0.274 OA BRANCH 80 88 ATOM 88 C LIG 1 -11.335 -1.670 -2.869 0.00 0.00 +0.075 C BRANCH 88 89 ATOM 89 C LIG 1 -12.296 -0.861 -3.715 0.00 0.00 -0.043 A ATOM 90 C LIG 1 -13.475 -1.445 -4.206 0.00 0.00 +0.007 A ATOM 91 C LIG 1 -14.364 -0.700 -4.980 0.00 0.00 +0.038 A ATOM 92 C LIG 1 -14.079 0.632 -5.256 0.00 0.00 +0.123 A ATOM 93 F LIG 1 -14.932 1.349 -6.001 0.00 0.00 -0.205 F ATOM 94 C LIG 1 -12.925 1.234 -4.769 0.00 0.00 +0.038 A ATOM 95 C LIG 1 -12.032 0.489 -3.998 0.00 0.00 +0.007 A ENDBRANCH 88 89 ENDBRANCH 80 88 ENDBRANCH 72 73 ENDBRANCH 70 72 ENDBRANCH 63 69 ENDBRANCH 57 63 ENDBRANCH 56 59 ENDBRANCH 55 56 ENDBRANCH 49 55 ENDBRANCH 1 50 TORSDOF 20