REMARK Name = BDB055132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.544 -0.533 1.715 0.00 0.00 -0.015 C ATOM 2 C LIG 1 -1.232 -0.505 2.696 0.00 0.00 -0.088 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.158 -0.580 -0.432 0.00 0.00 -0.088 C ATOM 4 C LIG 1 0.389 -0.562 0.488 0.00 0.00 -0.015 C BRANCH 3 5 ATOM 5 C LIG 1 2.173 -0.573 -1.496 0.00 0.00 +0.090 C BRANCH 5 6 ATOM 6 C LIG 1 3.568 -0.302 -0.923 0.00 0.00 +0.013 C BRANCH 6 7 ATOM 7 C LIG 1 4.143 -1.512 -0.169 0.00 0.00 +0.010 C BRANCH 7 8 ATOM 8 C LIG 1 5.339 -1.138 0.706 0.00 0.00 +0.096 C BRANCH 8 11 ATOM 9 N LIG 1 7.454 0.023 0.674 0.00 0.00 -0.315 N ATOM 10 H LIG 1 7.206 0.255 1.628 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 6.562 -0.706 -0.083 0.00 0.00 +0.213 C ATOM 12 O LIG 1 6.750 -1.009 -1.254 0.00 0.00 -0.276 OA BRANCH 9 13 ATOM 13 C LIG 1 8.663 0.617 0.118 0.00 0.00 +0.110 C BRANCH 13 15 ATOM 14 C LIG 1 11.109 0.233 0.854 0.00 0.00 +0.164 C ATOM 15 C LIG 1 9.863 -0.365 0.168 0.00 0.00 +0.035 C ATOM 16 C LIG 1 10.138 -0.956 -1.228 0.00 0.00 +0.009 C ATOM 17 C LIG 1 11.270 -1.987 -1.306 0.00 0.00 +0.023 C ATOM 18 C LIG 1 11.476 -2.720 0.011 0.00 0.00 +0.077 C ATOM 19 C LIG 1 12.071 -4.124 -0.132 0.00 0.00 +0.025 C ATOM 20 C LIG 1 13.485 -4.010 0.388 0.00 0.00 +0.034 C ATOM 21 C LIG 1 13.435 -2.875 1.417 0.00 0.00 +0.162 C ATOM 22 N LIG 1 12.385 -1.982 0.890 0.00 0.00 -0.285 N ATOM 23 C LIG 1 12.055 -0.805 1.542 0.00 0.00 +0.237 C ATOM 24 O LIG 1 12.711 -0.447 2.528 0.00 0.00 -0.274 OA BRANCH 14 26 ATOM 25 C LIG 1 11.609 2.153 -0.709 0.00 0.00 +0.231 C ATOM 26 N LIG 1 12.016 1.090 0.068 0.00 0.00 -0.302 N ATOM 27 H LIG 1 12.937 1.208 0.474 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 10.435 2.388 -0.985 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 12.757 3.049 -1.225 0.00 0.00 +0.140 C BRANCH 29 30 ATOM 30 N LIG 1 12.437 3.591 -2.563 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 11.465 3.918 -2.532 0.00 0.00 +0.122 HD ATOM 32 C LIG 1 12.534 2.569 -3.599 0.00 0.00 +0.101 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 33 C LIG 1 11.888 5.185 -0.041 0.00 0.00 +0.006 C ATOM 34 C LIG 1 13.023 4.183 -0.218 0.00 0.00 +0.025 C ENDBRANCH 29 34 ENDBRANCH 25 29 ENDBRANCH 14 26 BRANCH 21 35 ATOM 35 C LIG 1 14.884 -2.352 1.518 0.00 0.00 +0.234 C ATOM 36 N LIG 1 15.128 -1.185 0.833 0.00 0.00 -0.303 N ATOM 37 H LIG 1 14.341 -0.573 0.698 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 15.770 -3.020 2.047 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 C LIG 1 16.459 -0.613 0.738 0.00 0.00 +0.134 C BRANCH 39 40 ATOM 40 C LIG 1 17.152 -1.070 -0.544 0.00 0.00 -0.023 A ATOM 41 C LIG 1 18.546 -1.256 -0.548 0.00 0.00 +0.006 A ATOM 42 C LIG 1 19.212 -1.650 -1.711 0.00 0.00 +0.000 A ATOM 43 C LIG 1 18.496 -1.857 -2.888 0.00 0.00 +0.000 A ATOM 44 C LIG 1 17.114 -1.676 -2.904 0.00 0.00 +0.000 A ATOM 45 C LIG 1 16.446 -1.282 -1.742 0.00 0.00 +0.006 A ENDBRANCH 39 40 BRANCH 39 46 ATOM 46 C LIG 1 16.376 0.900 0.932 0.00 0.00 -0.023 A ATOM 47 C LIG 1 16.046 1.395 2.210 0.00 0.00 +0.006 A ATOM 48 C LIG 1 15.972 2.766 2.456 0.00 0.00 +0.000 A ATOM 49 C LIG 1 16.224 3.671 1.428 0.00 0.00 +0.000 A ATOM 50 C LIG 1 16.538 3.201 0.156 0.00 0.00 +0.000 A ATOM 51 C LIG 1 16.609 1.829 -0.094 0.00 0.00 +0.006 A ENDBRANCH 39 46 ENDBRANCH 36 39 ENDBRANCH 21 35 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 3 5 ENDBRANCH 1 4 BRANCH 2 52 ATOM 52 C LIG 1 -2.028 -0.421 3.927 0.00 0.00 +0.090 C BRANCH 52 53 ATOM 53 C LIG 1 -3.223 -1.373 3.935 0.00 0.00 +0.013 C BRANCH 53 54 ATOM 54 C LIG 1 -4.276 -1.027 2.876 0.00 0.00 +0.001 C BRANCH 54 55 ATOM 55 C LIG 1 -5.575 -1.809 3.106 0.00 0.00 +0.009 C BRANCH 55 56 ATOM 56 C LIG 1 -6.628 -1.550 2.030 0.00 0.00 +0.096 C BRANCH 56 57 ATOM 57 C LIG 1 -7.241 -0.161 2.090 0.00 0.00 +0.213 C ATOM 58 N LIG 1 -8.183 0.045 1.102 0.00 0.00 -0.315 N ATOM 59 H LIG 1 -8.603 -0.773 0.676 0.00 0.00 +0.149 HD ATOM 60 O LIG 1 -6.929 0.697 2.908 0.00 0.00 -0.276 OA BRANCH 58 61 ATOM 61 C LIG 1 -8.932 1.282 1.062 0.00 0.00 +0.110 C BRANCH 61 62 ATOM 62 C LIG 1 -9.786 1.467 -0.206 0.00 0.00 +0.035 C ATOM 63 C LIG 1 -11.107 0.690 -0.168 0.00 0.00 +0.164 C ATOM 64 C LIG 1 -11.893 0.719 -1.498 0.00 0.00 +0.237 C ATOM 65 O LIG 1 -12.506 -0.281 -1.880 0.00 0.00 -0.274 OA ATOM 66 N LIG 1 -11.958 1.956 -2.169 0.00 0.00 -0.285 N ATOM 67 C LIG 1 -10.832 2.215 -3.076 0.00 0.00 +0.077 C ATOM 68 C LIG 1 -11.144 1.333 -4.295 0.00 0.00 +0.025 C ATOM 69 C LIG 1 -12.681 1.354 -4.376 0.00 0.00 +0.034 C ATOM 70 C LIG 1 -9.380 2.163 -2.598 0.00 0.00 +0.023 C ATOM 71 C LIG 1 -13.120 2.052 -3.080 0.00 0.00 +0.162 C ATOM 72 C LIG 1 -9.000 1.180 -1.498 0.00 0.00 +0.009 C BRANCH 63 73 ATOM 73 N LIG 1 -10.932 -0.734 0.148 0.00 0.00 -0.302 N ATOM 74 H LIG 1 -11.085 -1.355 -0.644 0.00 0.00 +0.150 HD ATOM 75 C LIG 1 -11.297 -1.239 1.385 0.00 0.00 +0.231 C ATOM 76 O LIG 1 -11.545 -0.506 2.342 0.00 0.00 -0.274 OA BRANCH 75 77 ATOM 77 C LIG 1 -11.242 -2.792 1.476 0.00 0.00 +0.140 C BRANCH 77 78 ATOM 78 N LIG 1 -11.232 -3.238 2.891 0.00 0.00 -0.309 NA ATOM 79 H LIG 1 -10.634 -2.589 3.410 0.00 0.00 +0.122 HD ATOM 80 C LIG 1 -12.541 -3.222 3.535 0.00 0.00 +0.101 C ENDBRANCH 77 78 BRANCH 77 81 ATOM 81 C LIG 1 -12.289 -3.469 0.572 0.00 0.00 +0.025 C ATOM 82 C LIG 1 -12.106 -4.979 0.472 0.00 0.00 +0.006 C ENDBRANCH 77 81 ENDBRANCH 75 77 ENDBRANCH 63 73 BRANCH 71 83 ATOM 83 C LIG 1 -14.531 1.714 -2.562 0.00 0.00 +0.234 C ATOM 84 N LIG 1 -14.760 2.188 -1.284 0.00 0.00 -0.303 N ATOM 85 H LIG 1 -13.931 2.356 -0.732 0.00 0.00 +0.150 HD ATOM 86 O LIG 1 -15.403 1.266 -3.301 0.00 0.00 -0.274 OA BRANCH 84 87 ATOM 87 C LIG 1 -15.975 1.938 -0.515 0.00 0.00 +0.134 C BRANCH 87 88 ATOM 88 C LIG 1 -17.279 2.434 -1.147 0.00 0.00 -0.023 A ATOM 89 C LIG 1 -17.285 3.535 -2.023 0.00 0.00 +0.006 A ATOM 90 C LIG 1 -18.476 4.028 -2.565 0.00 0.00 +0.000 A ATOM 91 C LIG 1 -19.692 3.444 -2.222 0.00 0.00 +0.000 A ATOM 92 C LIG 1 -19.717 2.374 -1.333 0.00 0.00 +0.000 A ATOM 93 C LIG 1 -18.525 1.881 -0.792 0.00 0.00 +0.006 A ENDBRANCH 87 88 BRANCH 87 94 ATOM 94 C LIG 1 -15.961 0.524 0.054 0.00 0.00 -0.023 A ATOM 95 C LIG 1 -15.665 0.318 1.414 0.00 0.00 +0.006 A ATOM 96 C LIG 1 -15.662 -0.967 1.958 0.00 0.00 +0.000 A ATOM 97 C LIG 1 -15.952 -2.066 1.153 0.00 0.00 +0.000 A ATOM 98 C LIG 1 -16.227 -1.882 -0.200 0.00 0.00 +0.000 A ATOM 99 C LIG 1 -16.228 -0.598 -0.747 0.00 0.00 +0.006 A ENDBRANCH 87 94 ENDBRANCH 84 87 ENDBRANCH 71 83 ENDBRANCH 61 62 ENDBRANCH 58 61 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 2 52 TORSDOF 32