REMARK Name = BDB060236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.817 -1.735 -1.925 0.00 0.00 +0.190 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.261 -1.827 -1.392 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.193 -1.250 -2.039 0.00 0.00 -0.300 N ATOM 4 H LIG 1 2.283 -0.257 -2.227 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 3.200 -2.890 -0.782 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 4.512 -0.934 -1.353 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 5.101 0.964 0.137 0.00 0.00 +0.234 C ATOM 8 N LIG 1 4.400 -0.199 -0.093 0.00 0.00 -0.302 N ATOM 9 H LIG 1 3.821 -0.611 0.635 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 5.879 1.439 -0.689 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 7.027 2.918 1.901 0.00 0.00 +0.237 C ATOM 12 N LIG 1 5.669 2.792 1.738 0.00 0.00 -0.286 N ATOM 13 C LIG 1 4.893 1.564 1.548 0.00 0.00 +0.165 C ATOM 14 C LIG 1 3.448 2.019 1.777 0.00 0.00 +0.070 C ATOM 15 C LIG 1 3.449 3.434 1.225 0.00 0.00 +0.186 C ATOM 16 F LIG 1 3.336 3.364 -0.129 0.00 0.00 -0.244 F ATOM 17 C LIG 1 4.826 3.969 1.595 0.00 0.00 +0.145 C ATOM 18 O LIG 1 7.558 4.031 2.003 0.00 0.00 -0.274 OA BRANCH 11 19 ATOM 19 C LIG 1 7.891 1.647 2.003 0.00 0.00 +0.170 C BRANCH 19 21 ATOM 20 C LIG 1 10.181 1.144 1.185 0.00 0.00 +0.234 C ATOM 21 N LIG 1 9.258 2.046 1.650 0.00 0.00 -0.302 N ATOM 22 H LIG 1 9.427 3.047 1.574 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 9.992 -0.073 1.208 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 11.483 1.766 0.638 0.00 0.00 +0.159 C BRANCH 24 27 ATOM 25 C LIG 1 14.570 -0.342 -0.055 0.00 0.00 +0.109 C ATOM 26 C LIG 1 13.777 0.888 0.287 0.00 0.00 +0.211 C ATOM 27 N LIG 1 12.419 0.696 0.311 0.00 0.00 -0.304 N ATOM 28 H LIG 1 12.039 -0.245 0.285 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 14.312 1.967 0.524 0.00 0.00 -0.276 OA ENDBRANCH 24 27 BRANCH 24 30 ATOM 30 C LIG 1 11.268 2.729 -0.544 0.00 0.00 +0.034 C BRANCH 30 31 ATOM 31 C LIG 1 10.976 2.097 -1.923 0.00 0.00 -0.015 C ATOM 32 C LIG 1 9.679 1.290 -1.966 0.00 0.00 +0.007 C ATOM 33 C LIG 1 10.914 3.199 -2.986 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 20 24 ENDBRANCH 19 21 BRANCH 19 34 ATOM 34 C LIG 1 7.819 1.073 3.418 0.00 0.00 +0.152 C BRANCH 34 35 ATOM 35 C LIG 1 7.774 -0.428 3.438 0.00 0.00 +0.307 C ATOM 36 O LIG 1 8.327 -1.149 4.254 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 6.938 -0.967 2.534 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 7.063 -1.932 2.661 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 19 34 ENDBRANCH 11 19 ENDBRANCH 7 13 ENDBRANCH 6 8 BRANCH 6 39 ATOM 39 C LIG 1 5.823 -1.735 -1.401 0.00 0.00 +0.043 C BRANCH 39 40 ATOM 40 C LIG 1 5.931 -2.778 -2.518 0.00 0.00 +0.123 C BRANCH 40 41 ATOM 41 C LIG 1 5.771 -2.219 -3.905 0.00 0.00 +0.305 C ATOM 42 O LIG 1 5.174 -1.208 -4.233 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 6.313 -3.023 -4.839 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 6.121 -2.564 -5.684 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 6 39 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 45 ATOM 45 C LIG 1 0.243 -1.410 -0.518 0.00 0.00 +0.237 C ATOM 46 N LIG 1 -1.084 -1.733 -0.357 0.00 0.00 -0.305 N ATOM 47 H LIG 1 -1.529 -2.332 -1.062 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 0.888 -0.828 0.356 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 -1.766 -1.566 0.908 0.00 0.00 +0.200 C BRANCH 49 50 ATOM 50 C LIG 1 -3.239 -1.965 0.792 0.00 0.00 +0.231 C ATOM 51 N LIG 1 -4.017 -1.573 1.865 0.00 0.00 -0.303 N ATOM 52 H LIG 1 -3.691 -0.755 2.370 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 -3.686 -2.607 -0.157 0.00 0.00 -0.274 OA BRANCH 51 54 ATOM 54 C LIG 1 -5.466 -1.735 1.795 0.00 0.00 +0.159 C BRANCH 54 55 ATOM 55 C LIG 1 -6.045 -0.521 1.027 0.00 0.00 +0.234 C ATOM 56 N LIG 1 -7.132 -0.820 0.234 0.00 0.00 -0.302 N ATOM 57 H LIG 1 -7.504 -1.762 0.236 0.00 0.00 +0.150 HD ATOM 58 O LIG 1 -5.615 0.618 1.179 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 -8.021 0.208 -0.307 0.00 0.00 +0.163 C BRANCH 59 60 ATOM 60 C LIG 1 -9.373 0.156 0.453 0.00 0.00 +0.234 C ATOM 61 N LIG 1 -10.237 1.179 0.157 0.00 0.00 -0.302 N ATOM 62 H LIG 1 -10.022 1.841 -0.581 0.00 0.00 +0.150 HD ATOM 63 O LIG 1 -9.660 -0.714 1.278 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 -11.595 1.245 0.669 0.00 0.00 +0.159 C BRANCH 64 65 ATOM 65 C LIG 1 -12.450 2.012 -0.357 0.00 0.00 +0.231 C ATOM 66 O LIG 1 -11.976 2.518 -1.372 0.00 0.00 -0.274 OA ATOM 67 N LIG 1 -13.789 2.080 -0.115 0.00 0.00 -0.328 N ATOM 68 H LIG 1 -14.248 1.526 0.596 0.00 0.00 +0.145 HD ATOM 69 H LIG 1 -14.367 2.509 -0.826 0.00 0.00 +0.145 HD ENDBRANCH 64 65 BRANCH 64 70 ATOM 70 C LIG 1 -11.696 1.767 2.112 0.00 0.00 +0.034 C BRANCH 70 71 ATOM 71 C LIG 1 -11.097 3.143 2.484 0.00 0.00 -0.015 C ATOM 72 C LIG 1 -9.570 3.181 2.443 0.00 0.00 +0.007 C ATOM 73 C LIG 1 -11.680 4.310 1.693 0.00 0.00 +0.007 C ENDBRANCH 70 71 ENDBRANCH 64 70 ENDBRANCH 61 64 ENDBRANCH 59 60 BRANCH 59 74 ATOM 74 C LIG 1 -8.188 0.080 -1.830 0.00 0.00 +0.067 C BRANCH 74 75 ATOM 75 C LIG 1 -8.857 -1.195 -2.289 0.00 0.00 -0.045 A ATOM 76 C LIG 1 -10.244 -1.236 -2.495 0.00 0.00 +0.004 A ATOM 77 C LIG 1 -10.862 -2.416 -2.913 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -10.102 -3.563 -3.130 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -8.722 -3.532 -2.930 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -8.100 -2.355 -2.511 0.00 0.00 +0.004 A ENDBRANCH 74 75 ENDBRANCH 59 74 ENDBRANCH 56 59 ENDBRANCH 54 55 BRANCH 54 81 ATOM 81 C LIG 1 -6.066 -1.817 3.211 0.00 0.00 +0.043 C BRANCH 81 82 ATOM 82 C LIG 1 -7.585 -1.761 3.190 0.00 0.00 +0.123 C BRANCH 82 83 ATOM 83 C LIG 1 -8.260 -1.978 4.513 0.00 0.00 +0.305 C ATOM 84 O LIG 1 -7.707 -2.333 5.542 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O LIG 1 -9.593 -1.732 4.426 0.00 0.00 -0.481 OA ATOM 86 H LIG 1 -9.869 -1.447 3.525 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 54 81 ENDBRANCH 51 54 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 1 45 BRANCH 1 87 ATOM 87 C LIG 1 0.498 -3.164 -2.470 0.00 0.00 +0.087 C ATOM 88 C LIG 1 1.230 -3.426 -3.799 0.00 0.00 +0.043 C ATOM 89 C LIG 1 0.744 -4.330 -1.510 0.00 0.00 +0.043 C BRANCH 87 90 ATOM 90 O LIG 1 -0.924 -3.188 -2.747 0.00 0.00 -0.387 OA ATOM 91 H LIG 1 -1.068 -3.614 -3.617 0.00 0.00 +0.210 HD ENDBRANCH 87 90 ENDBRANCH 1 87 TORSDOF 36