REMARK Name = BDB006008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.141 4.178 1.618 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.323 3.533 0.882 0.00 0.00 +0.024 C BRANCH 2 3 ATOM 3 C LIG 1 -2.066 3.264 -0.590 0.00 0.00 +0.185 C BRANCH 3 4 ATOM 4 S LIG 1 -3.531 2.992 -1.592 0.00 0.00 +0.032 S ATOM 5 O LIG 1 -3.063 2.916 -2.963 0.00 0.00 -0.158 OA ATOM 6 O LIG 1 -4.576 3.924 -1.240 0.00 0.00 -0.158 OA BRANCH 4 16 ATOM 7 C LIG 1 -6.382 1.259 -0.062 0.00 0.00 +0.175 C ATOM 8 C LIG 1 -6.792 -0.213 -0.224 0.00 0.00 +0.238 C ATOM 9 O LIG 1 -6.843 -1.016 0.707 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 -7.154 -0.545 -1.538 0.00 0.00 -0.285 N ATOM 11 C LIG 1 -6.125 -1.309 -2.237 0.00 0.00 +0.078 C ATOM 12 C LIG 1 -6.406 -2.772 -1.865 0.00 0.00 +0.025 C ATOM 13 C LIG 1 -7.897 -2.813 -1.513 0.00 0.00 +0.034 C ATOM 14 C LIG 1 -4.670 -0.898 -1.970 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -4.428 0.572 -2.308 0.00 0.00 +0.111 C ATOM 16 N LIG 1 -4.032 1.412 -1.138 0.00 0.00 -0.179 NA ATOM 17 C LIG 1 -8.369 -1.363 -1.635 0.00 0.00 +0.162 C ATOM 18 C LIG 1 -4.855 1.311 0.129 0.00 0.00 +0.140 C BRANCH 17 19 ATOM 19 C LIG 1 -9.550 -0.953 -0.719 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -10.595 -1.847 -0.716 0.00 0.00 -0.303 N ATOM 21 H LIG 1 -10.536 -2.712 -1.238 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -9.579 0.109 -0.096 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -11.803 -1.638 0.063 0.00 0.00 +0.134 C BRANCH 23 24 ATOM 24 C LIG 1 -12.182 -2.965 0.713 0.00 0.00 -0.023 A ATOM 25 C LIG 1 -11.634 -3.296 1.964 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -11.914 -4.523 2.567 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -12.740 -5.441 1.927 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -13.283 -5.136 0.680 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -13.002 -3.910 0.074 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 30 ATOM 30 C LIG 1 -12.927 -0.994 -0.745 0.00 0.00 -0.023 A ATOM 31 C LIG 1 -12.947 -0.974 -2.150 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -14.014 -0.393 -2.840 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -15.078 0.171 -2.140 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -15.077 0.158 -0.749 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -14.010 -0.417 -0.057 0.00 0.00 +0.006 A ENDBRANCH 23 30 ENDBRANCH 20 23 ENDBRANCH 17 19 BRANCH 7 37 ATOM 36 C LIG 1 -7.148 2.944 1.636 0.00 0.00 +0.230 C ATOM 37 N LIG 1 -7.190 1.683 1.097 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -8.061 1.167 1.197 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 -6.255 3.747 1.366 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 -8.233 3.264 2.707 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -9.616 2.682 2.422 0.00 0.00 +0.034 C BRANCH 40 43 ATOM 42 C LIG 1 -8.934 5.483 1.880 0.00 0.00 +0.101 C ATOM 43 N LIG 1 -8.276 4.732 2.946 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -7.298 5.042 2.967 0.00 0.00 +0.122 HD ENDBRANCH 40 43 ENDBRANCH 36 40 ENDBRANCH 7 37 ENDBRANCH 4 16 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 45 ATOM 45 C LIG 1 -0.026 3.216 2.044 0.00 0.00 +0.002 C BRANCH 45 46 ATOM 46 C LIG 1 1.000 2.901 0.956 0.00 0.00 +0.024 C BRANCH 46 47 ATOM 47 C LIG 1 2.138 2.051 1.519 0.00 0.00 +0.185 C BRANCH 47 48 ATOM 48 S LIG 1 3.316 1.607 0.239 0.00 0.00 +0.032 S ATOM 49 O LIG 1 3.999 2.802 -0.207 0.00 0.00 -0.158 OA ATOM 50 O LIG 1 2.662 0.726 -0.704 0.00 0.00 -0.158 OA BRANCH 48 51 ATOM 51 N LIG 1 4.444 0.683 1.097 0.00 0.00 -0.179 NA ATOM 52 C LIG 1 5.344 1.391 2.063 0.00 0.00 +0.140 C ATOM 53 C LIG 1 6.821 1.169 1.706 0.00 0.00 +0.175 C ATOM 54 C LIG 1 7.265 -0.176 2.294 0.00 0.00 +0.238 C ATOM 55 O LIG 1 7.410 -0.336 3.508 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 7.297 -1.251 1.414 0.00 0.00 -0.285 N ATOM 57 C LIG 1 6.168 -2.177 1.458 0.00 0.00 +0.078 C ATOM 58 C LIG 1 6.738 -3.471 0.872 0.00 0.00 +0.025 C ATOM 59 C LIG 1 8.137 -3.499 1.467 0.00 0.00 +0.034 C ATOM 60 C LIG 1 4.920 -1.714 0.700 0.00 0.00 +0.039 C ATOM 61 C LIG 1 8.546 -2.025 1.446 0.00 0.00 +0.162 C ATOM 62 C LIG 1 4.075 -0.701 1.475 0.00 0.00 +0.111 C BRANCH 61 63 ATOM 63 C LIG 1 9.400 -1.735 0.201 0.00 0.00 +0.234 C ATOM 64 N LIG 1 10.757 -1.718 0.447 0.00 0.00 -0.303 N ATOM 65 H LIG 1 11.077 -1.606 1.398 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 8.914 -1.607 -0.920 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 11.709 -1.360 -0.597 0.00 0.00 +0.134 C BRANCH 67 68 ATOM 68 C LIG 1 12.940 -0.720 0.046 0.00 0.00 -0.023 A ATOM 69 C LIG 1 12.803 0.550 0.641 0.00 0.00 +0.006 A ATOM 70 C LIG 1 13.888 1.180 1.254 0.00 0.00 +0.000 A ATOM 71 C LIG 1 15.128 0.550 1.294 0.00 0.00 +0.000 A ATOM 72 C LIG 1 15.281 -0.710 0.723 0.00 0.00 +0.000 A ATOM 73 C LIG 1 14.197 -1.343 0.108 0.00 0.00 +0.006 A ENDBRANCH 67 68 BRANCH 67 74 ATOM 74 C LIG 1 12.005 -2.536 -1.527 0.00 0.00 -0.023 A ATOM 75 C LIG 1 12.007 -3.867 -1.073 0.00 0.00 +0.006 A ATOM 76 C LIG 1 12.312 -4.917 -1.943 0.00 0.00 +0.000 A ATOM 77 C LIG 1 12.627 -4.652 -3.274 0.00 0.00 +0.000 A ATOM 78 C LIG 1 12.637 -3.339 -3.739 0.00 0.00 +0.000 A ATOM 79 C LIG 1 12.328 -2.288 -2.873 0.00 0.00 +0.006 A ENDBRANCH 67 74 ENDBRANCH 64 67 ENDBRANCH 61 63 BRANCH 53 80 ATOM 80 N LIG 1 7.041 1.339 0.272 0.00 0.00 -0.302 N ATOM 81 H LIG 1 6.246 1.191 -0.340 0.00 0.00 +0.150 HD ATOM 82 C LIG 1 8.267 1.688 -0.256 0.00 0.00 +0.230 C ATOM 83 O LIG 1 9.284 1.686 0.434 0.00 0.00 -0.274 OA BRANCH 82 84 ATOM 84 C LIG 1 8.194 2.093 -1.754 0.00 0.00 +0.137 C ATOM 85 C LIG 1 8.098 0.883 -2.675 0.00 0.00 +0.034 C BRANCH 84 86 ATOM 86 N LIG 1 9.238 3.074 -2.134 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 8.967 3.509 -3.014 0.00 0.00 +0.122 HD ATOM 88 C LIG 1 10.569 2.507 -2.294 0.00 0.00 +0.101 C ENDBRANCH 84 86 ENDBRANCH 82 84 ENDBRANCH 53 80 ENDBRANCH 48 51 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 23