REMARK Name = BDB011714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.079 -2.179 -1.805 0.00 0.00 -0.456 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -4.040 -1.721 -2.155 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -3.231 -0.578 -2.203 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -1.845 -0.708 -2.087 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -1.278 -1.975 -1.910 0.00 0.00 +0.128 A ATOM 6 C LIG 1 -2.083 -3.115 -1.914 0.00 0.00 +0.047 A ATOM 7 C LIG 1 -3.466 -2.990 -2.042 0.00 0.00 +0.016 A BRANCH 2 18 ATOM 8 C LIG 1 -6.642 -1.351 0.837 0.00 0.00 +0.177 C ATOM 9 C LIG 1 -7.764 -0.482 1.347 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -8.076 -0.601 2.542 0.00 0.00 -0.273 OA ATOM 11 N LIG 1 -8.464 0.373 0.497 0.00 0.00 -0.264 N ATOM 12 C LIG 1 -8.463 0.375 -0.962 0.00 0.00 +0.058 A ATOM 13 C LIG 1 -7.451 -0.112 -1.838 0.00 0.00 +0.058 A ATOM 14 C LIG 1 -7.657 0.005 -3.241 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -8.818 0.525 -3.804 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -9.819 0.958 -2.969 0.00 0.00 +0.002 A ATOM 17 N LIG 1 -6.163 -0.636 -1.457 0.00 0.00 -0.263 N ATOM 18 C LIG 1 -5.516 -1.598 -2.263 0.00 0.00 +0.251 C ATOM 19 O LIG 1 -6.099 -2.354 -3.040 0.00 0.00 -0.270 OA ATOM 20 C LIG 1 -9.639 0.879 -1.586 0.00 0.00 +0.025 A ATOM 21 C LIG 1 -5.748 -0.528 -0.070 0.00 0.00 +0.145 C BRANCH 8 23 ATOM 22 C LIG 1 -6.341 -3.757 0.339 0.00 0.00 +0.230 C ATOM 23 N LIG 1 -7.122 -2.618 0.288 0.00 0.00 -0.301 N ATOM 24 H LIG 1 -7.883 -2.590 -0.383 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -5.226 -3.762 0.856 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -6.998 -4.987 -0.334 0.00 0.00 +0.137 C ATOM 27 C LIG 1 -6.447 -6.268 0.294 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 -7.635 -5.765 -2.556 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -6.707 -4.957 -1.780 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 -6.732 -3.996 -2.145 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 8 23 BRANCH 11 31 ATOM 31 C LIG 1 -9.360 1.316 1.220 0.00 0.00 +0.153 C BRANCH 31 32 ATOM 32 C LIG 1 -9.141 2.797 0.921 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -10.227 3.683 0.621 0.00 0.00 -0.010 A ATOM 34 C LIG 1 -9.938 5.043 0.319 0.00 0.00 -0.016 A ATOM 35 C LIG 1 -10.970 5.941 -0.001 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -12.295 5.522 -0.015 0.00 0.00 +0.018 A ATOM 37 C LIG 1 -12.614 4.210 0.296 0.00 0.00 +0.016 A ATOM 38 BR LIG 1 -13.672 6.744 -0.447 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 -8.617 5.505 0.344 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -7.575 4.657 0.701 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -11.594 3.306 0.614 0.00 0.00 +0.010 A ATOM 42 C LIG 1 -7.840 3.328 1.021 0.00 0.00 +0.125 A BRANCH 42 43 ATOM 43 O LIG 1 -6.804 2.511 1.399 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 -6.237 2.922 2.643 0.00 0.00 +0.277 C ENDBRANCH 42 43 ENDBRANCH 31 32 ENDBRANCH 11 31 ENDBRANCH 2 18 ENDBRANCH 1 5 BRANCH 1 45 ATOM 45 C LIG 1 0.792 -1.364 -0.957 0.00 0.00 +0.128 A ATOM 46 C LIG 1 0.342 -0.992 0.313 0.00 0.00 +0.047 A ATOM 47 C LIG 1 1.135 -0.172 1.120 0.00 0.00 +0.016 A ATOM 48 C LIG 1 2.397 0.233 0.672 0.00 0.00 +0.037 A ATOM 49 C LIG 1 2.852 -0.154 -0.597 0.00 0.00 +0.016 A ATOM 50 C LIG 1 2.052 -0.961 -1.405 0.00 0.00 +0.047 A BRANCH 48 51 ATOM 51 C LIG 1 3.223 1.125 1.533 0.00 0.00 +0.251 C ATOM 52 N LIG 1 4.608 0.899 1.576 0.00 0.00 -0.263 N ATOM 53 C LIG 1 5.154 -0.419 1.649 0.00 0.00 +0.058 A ATOM 54 C LIG 1 6.305 -0.784 0.912 0.00 0.00 +0.058 A ATOM 55 C LIG 1 6.694 -2.136 0.916 0.00 0.00 +0.025 A ATOM 56 C LIG 1 6.003 -3.091 1.665 0.00 0.00 +0.002 A ATOM 57 C LIG 1 4.897 -2.719 2.414 0.00 0.00 +0.002 A ATOM 58 N LIG 1 7.023 0.155 0.101 0.00 0.00 -0.264 N ATOM 59 C LIG 1 7.181 1.506 0.425 0.00 0.00 +0.242 C ATOM 60 O LIG 1 7.537 2.351 -0.401 0.00 0.00 -0.273 OA ATOM 61 C LIG 1 6.924 1.889 1.888 0.00 0.00 +0.177 C ATOM 62 C LIG 1 4.471 -1.394 2.401 0.00 0.00 +0.025 A ATOM 63 C LIG 1 5.417 1.996 2.094 0.00 0.00 +0.145 C ATOM 64 O LIG 1 2.670 2.069 2.093 0.00 0.00 -0.270 OA BRANCH 61 65 ATOM 65 N LIG 1 7.573 3.174 2.188 0.00 0.00 -0.301 N ATOM 66 H LIG 1 7.222 3.976 1.672 0.00 0.00 +0.150 HD ATOM 67 C LIG 1 8.879 3.399 2.537 0.00 0.00 +0.230 C ATOM 68 O LIG 1 9.315 4.544 2.396 0.00 0.00 -0.274 OA BRANCH 67 69 ATOM 69 C LIG 1 9.722 2.256 3.139 0.00 0.00 +0.137 C ATOM 70 C LIG 1 11.156 2.370 2.617 0.00 0.00 +0.034 C BRANCH 69 71 ATOM 71 N LIG 1 9.751 2.329 4.617 0.00 0.00 -0.309 NA ATOM 72 H LIG 1 10.463 1.696 4.974 0.00 0.00 +0.122 HD ATOM 73 C LIG 1 8.468 2.016 5.232 0.00 0.00 +0.101 C ENDBRANCH 69 71 ENDBRANCH 67 69 ENDBRANCH 61 65 BRANCH 58 74 ATOM 74 C LIG 1 7.524 -0.276 -1.205 0.00 0.00 +0.153 C BRANCH 74 75 ATOM 75 C LIG 1 9.031 -0.457 -1.395 0.00 0.00 +0.020 A ATOM 76 C LIG 1 9.524 -0.556 -2.745 0.00 0.00 -0.010 A ATOM 77 C LIG 1 10.920 -0.692 -2.967 0.00 0.00 -0.016 A ATOM 78 C LIG 1 11.438 -0.783 -4.269 0.00 0.00 +0.023 A ATOM 79 C LIG 1 10.590 -0.755 -5.371 0.00 0.00 +0.018 A ATOM 80 C LIG 1 9.222 -0.632 -5.193 0.00 0.00 +0.016 A ATOM 81 BR LIG 1 11.306 -0.888 -7.113 0.00 0.00 -0.050 Br ATOM 82 C LIG 1 11.796 -0.739 -1.884 0.00 0.00 +0.012 A ATOM 83 C LIG 1 11.319 -0.680 -0.579 0.00 0.00 +0.046 A ATOM 84 C LIG 1 8.700 -0.533 -3.900 0.00 0.00 +0.010 A ATOM 85 C LIG 1 9.949 -0.572 -0.327 0.00 0.00 +0.125 A BRANCH 85 86 ATOM 86 O LIG 1 9.481 -0.532 0.961 0.00 0.00 -0.495 OA ATOM 87 C LIG 1 10.141 -1.404 1.879 0.00 0.00 +0.277 C ENDBRANCH 85 86 ENDBRANCH 74 75 ENDBRANCH 58 74 ENDBRANCH 48 51 ENDBRANCH 1 45 TORSDOF 16