REMARK Name = BDB001901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.419 -0.518 -0.921 0.00 0.00 -0.279 N ATOM 2 C LIG 1 -0.897 0.657 -1.509 0.00 0.00 +0.303 C ATOM 3 N LIG 1 -0.065 1.149 -2.492 0.00 0.00 -0.299 N ATOM 4 H LIG 1 0.535 0.417 -2.854 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.989 1.145 -1.233 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -0.662 2.057 -3.462 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 0.356 2.684 -4.408 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 -0.304 3.590 -5.418 0.00 0.00 -0.046 A ATOM 9 C LIG 1 -0.738 4.867 -5.039 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -1.371 5.709 -5.959 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -1.585 5.266 -7.262 0.00 0.00 +0.018 A ATOM 12 BR LIG 1 -2.452 6.394 -8.506 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 -1.167 3.996 -7.653 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -0.528 3.158 -6.732 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 -1.496 -1.456 -0.476 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 -2.493 -1.761 -1.625 0.00 0.00 +0.035 C BRANCH 16 17 ATOM 17 C LIG 1 -3.920 -2.062 -1.163 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 C LIG 1 -4.746 -2.540 -2.337 0.00 0.00 +0.305 C ATOM 19 O LIG 1 -4.298 -2.783 -3.449 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 -6.050 -2.693 -2.029 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 -6.285 -2.433 -1.117 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 22 ATOM 22 C LIG 1 -1.025 -2.779 0.221 0.00 0.00 +0.131 C BRANCH 22 23 ATOM 23 N LIG 1 0.017 -3.620 -0.414 0.00 0.00 -0.283 N ATOM 24 C LIG 1 1.189 -4.043 0.209 0.00 0.00 +0.302 C ATOM 25 N LIG 1 1.291 -3.740 1.542 0.00 0.00 -0.299 N ATOM 26 H LIG 1 0.430 -3.843 2.055 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 2.073 -4.656 -0.385 0.00 0.00 -0.253 OA BRANCH 23 28 ATOM 28 C LIG 1 -0.215 -4.198 -1.749 0.00 0.00 +0.118 C BRANCH 28 29 ATOM 29 C LIG 1 0.424 -3.388 -2.870 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 C LIG 1 0.029 -3.931 -4.221 0.00 0.00 +0.212 C ATOM 31 O LIG 1 0.644 -4.820 -4.801 0.00 0.00 -0.276 OA ATOM 32 N LIG 1 -1.074 -3.365 -4.793 0.00 0.00 -0.329 N ATOM 33 H LIG 1 -1.382 -3.772 -5.672 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -1.776 -2.869 -4.264 0.00 0.00 +0.145 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 BRANCH 25 35 ATOM 35 C LIG 1 2.479 -4.097 2.297 0.00 0.00 +0.106 C BRANCH 35 36 ATOM 36 C LIG 1 3.659 -3.169 1.999 0.00 0.00 +0.023 C BRANCH 36 37 ATOM 37 C LIG 1 4.750 -3.843 1.153 0.00 0.00 +0.036 C BRANCH 37 38 ATOM 38 C LIG 1 5.236 -2.981 0.014 0.00 0.00 -0.047 A ATOM 39 C LIG 1 5.052 -3.402 -1.312 0.00 0.00 +0.005 A ATOM 40 C LIG 1 5.507 -2.621 -2.374 0.00 0.00 +0.015 A ATOM 41 C LIG 1 6.140 -1.408 -2.114 0.00 0.00 +0.018 A ATOM 42 BR LIG 1 6.728 -0.327 -3.550 0.00 0.00 -0.050 Br ATOM 43 C LIG 1 6.327 -0.974 -0.802 0.00 0.00 +0.015 A ATOM 44 C LIG 1 5.883 -1.763 0.259 0.00 0.00 +0.005 A ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 1 15 BRANCH 1 45 ATOM 45 C LIG 1 0.723 -0.289 -0.001 0.00 0.00 +0.132 C BRANCH 45 46 ATOM 46 C LIG 1 0.375 0.580 1.251 0.00 0.00 +0.095 C BRANCH 46 50 ATOM 47 N LIG 1 -1.782 2.411 1.267 0.00 0.00 -0.299 N ATOM 48 H LIG 1 -1.877 1.903 0.392 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 -0.512 2.912 1.429 0.00 0.00 +0.303 C ATOM 50 N LIG 1 0.506 2.051 0.999 0.00 0.00 -0.279 N ATOM 51 O LIG 1 -0.296 4.022 1.906 0.00 0.00 -0.253 OA BRANCH 50 52 ATOM 52 C LIG 1 1.866 2.634 0.987 0.00 0.00 +0.132 C BRANCH 52 53 ATOM 53 C LIG 1 2.251 3.481 -0.261 0.00 0.00 +0.092 C BRANCH 53 54 ATOM 54 N LIG 1 2.375 2.639 -1.451 0.00 0.00 -0.295 N ATOM 55 H LIG 1 1.504 2.217 -1.761 0.00 0.00 +0.151 HD ATOM 56 C LIG 1 3.463 1.831 -1.608 0.00 0.00 +0.297 C ATOM 57 O LIG 1 4.438 1.805 -0.874 0.00 0.00 -0.253 OA ATOM 58 N LIG 1 3.352 1.028 -2.695 0.00 0.00 -0.313 N ATOM 59 H LIG 1 4.199 0.490 -2.855 0.00 0.00 +0.146 HD ATOM 60 H LIG 1 3.015 1.490 -3.526 0.00 0.00 +0.146 HD ENDBRANCH 53 54 BRANCH 53 61 ATOM 61 C LIG 1 1.333 4.671 -0.565 0.00 0.00 +0.035 C BRANCH 61 62 ATOM 62 C LIG 1 1.946 5.605 -1.616 0.00 0.00 +0.122 C BRANCH 62 63 ATOM 63 C LIG 1 0.987 6.688 -2.044 0.00 0.00 +0.305 C ATOM 64 O LIG 1 -0.158 6.825 -1.646 0.00 0.00 -0.251 OA BRANCH 63 65 ATOM 65 O LIG 1 1.527 7.508 -2.978 0.00 0.00 -0.481 OA ATOM 66 H LIG 1 2.445 7.271 -3.227 0.00 0.00 +0.295 HD ENDBRANCH 63 65 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 53 61 ENDBRANCH 52 53 ENDBRANCH 50 52 BRANCH 47 67 ATOM 67 C LIG 1 -2.921 3.244 1.583 0.00 0.00 +0.106 C BRANCH 67 68 ATOM 68 C LIG 1 -4.246 2.482 1.569 0.00 0.00 +0.019 C BRANCH 68 69 ATOM 69 C LIG 1 -4.453 1.544 2.765 0.00 0.00 +0.002 C BRANCH 69 70 ATOM 70 C LIG 1 -3.676 0.229 2.653 0.00 0.00 +0.003 C BRANCH 70 72 ATOM 71 C LIG 1 -3.574 -0.321 5.144 0.00 0.00 +0.007 C ATOM 72 C LIG 1 -4.011 -0.794 3.755 0.00 0.00 -0.017 C ATOM 73 C LIG 1 -3.340 -2.132 3.431 0.00 0.00 +0.007 C ENDBRANCH 70 72 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 47 67 ENDBRANCH 46 50 BRANCH 46 74 ATOM 74 C LIG 1 1.154 0.097 2.506 0.00 0.00 +0.024 C BRANCH 74 75 ATOM 75 C LIG 1 0.752 0.841 3.790 0.00 0.00 +0.003 C BRANCH 75 76 ATOM 76 C LIG 1 1.595 0.481 5.019 0.00 0.00 +0.015 C BRANCH 76 77 ATOM 77 C LIG 1 1.124 -0.751 5.788 0.00 0.00 +0.077 C BRANCH 77 78 ATOM 78 N LIG 1 1.320 -1.992 5.054 0.00 0.00 -0.330 NA ATOM 79 H LIG 1 1.092 -2.773 5.667 0.00 0.00 +0.118 HD ATOM 80 H LIG 1 2.309 -2.086 4.828 0.00 0.00 +0.118 HD ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 46 74 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 37