REMARK Name = BDB053243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.459 2.338 -0.007 0.00 0.00 -0.047 A ATOM 2 C LIG 1 1.595 2.905 -0.951 0.00 0.00 +0.004 A ATOM 3 C LIG 1 0.476 2.200 -1.404 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.200 0.913 -0.926 0.00 0.00 -0.047 A ATOM 5 C LIG 1 1.069 0.344 0.012 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.181 1.052 0.472 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.006 0.152 -1.419 0.00 0.00 +0.035 C BRANCH 7 8 ATOM 8 C LIG 1 -2.057 -0.130 -0.335 0.00 0.00 +0.006 C BRANCH 8 9 ATOM 9 C LIG 1 -2.665 1.144 0.262 0.00 0.00 +0.024 C BRANCH 9 10 ATOM 10 C LIG 1 -3.686 0.854 1.362 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 N LIG 1 -4.932 0.312 0.870 0.00 0.00 -0.251 N ATOM 12 N LIG 1 -5.203 -0.996 0.992 0.00 0.00 -0.065 NA ATOM 13 N LIG 1 -6.417 -1.196 0.500 0.00 0.00 -0.132 NA ATOM 14 C LIG 1 -6.913 0.009 0.054 0.00 0.00 +0.107 A ATOM 15 C LIG 1 -5.966 0.987 0.296 0.00 0.00 +0.135 A BRANCH 14 16 ATOM 16 C LIG 1 -8.274 0.084 -0.568 0.00 0.00 +0.155 C BRANCH 16 17 ATOM 17 C LIG 1 -8.050 -0.229 -2.040 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -8.392 -1.497 -2.538 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -8.198 -1.813 -3.885 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.655 -0.868 -4.753 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.304 0.394 -4.277 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.501 0.712 -2.931 0.00 0.00 +0.006 A ENDBRANCH 16 17 BRANCH 16 23 ATOM 23 N LIG 1 -8.891 1.391 -0.395 0.00 0.00 -0.301 N ATOM 24 H LIG 1 -9.412 1.722 -1.198 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -9.440 1.733 0.827 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -9.305 1.050 1.840 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -10.194 3.080 0.820 0.00 0.00 +0.162 C ATOM 28 N LIG 1 -11.416 2.962 1.618 0.00 0.00 -0.285 N ATOM 29 C LIG 1 -11.257 3.615 2.928 0.00 0.00 +0.077 C ATOM 30 C LIG 1 -11.552 2.773 4.181 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -13.001 2.836 4.660 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -13.867 1.660 4.224 0.00 0.00 +0.002 C ATOM 33 C LIG 1 -13.720 1.227 2.768 0.00 0.00 +0.032 C ATOM 34 C LIG 1 -13.871 2.384 1.774 0.00 0.00 +0.159 C ATOM 35 C LIG 1 -9.770 4.031 2.960 0.00 0.00 +0.025 C ATOM 36 C LIG 1 -12.582 2.623 0.952 0.00 0.00 +0.237 C ATOM 37 O LIG 1 -12.592 2.542 -0.283 0.00 0.00 -0.274 OA ATOM 38 C LIG 1 -9.386 4.176 1.498 0.00 0.00 +0.034 C BRANCH 34 39 ATOM 39 N LIG 1 -15.043 2.229 0.896 0.00 0.00 -0.302 N ATOM 40 H LIG 1 -15.401 3.089 0.505 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -15.224 1.106 0.099 0.00 0.00 +0.234 C ATOM 42 O LIG 1 -14.496 0.115 0.140 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 C LIG 1 -16.463 1.184 -0.813 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 N LIG 1 -16.252 0.358 -1.996 0.00 0.00 -0.304 N ATOM 45 H LIG 1 -15.725 -0.497 -1.847 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 -17.008 0.514 -3.125 0.00 0.00 +0.211 C ATOM 47 O LIG 1 -17.831 1.417 -3.260 0.00 0.00 -0.276 OA ATOM 48 C LIG 1 -16.763 -0.513 -4.195 0.00 0.00 +0.109 C ENDBRANCH 43 44 BRANCH 43 49 ATOM 49 C LIG 1 -17.743 0.827 -0.032 0.00 0.00 +0.069 C BRANCH 49 50 ATOM 50 C LIG 1 -17.873 -0.631 0.319 0.00 0.00 -0.020 A ATOM 51 C LIG 1 -18.606 -1.630 -0.402 0.00 0.00 +0.003 A ATOM 52 C LIG 1 -18.438 -2.840 0.269 0.00 0.00 +0.047 A ATOM 53 C LIG 1 -19.011 -4.040 -0.173 0.00 0.00 +0.026 A ATOM 54 C LIG 1 -19.784 -4.000 -1.337 0.00 0.00 +0.002 A ATOM 55 C LIG 1 -19.973 -2.808 -2.029 0.00 0.00 +0.001 A ATOM 56 N LIG 1 -17.640 -2.591 1.359 0.00 0.00 -0.360 N ATOM 57 H LIG 1 -17.336 -3.293 2.020 0.00 0.00 +0.165 HD ATOM 58 C LIG 1 -19.401 -1.617 -1.569 0.00 0.00 +0.010 A ATOM 59 C LIG 1 -17.304 -1.266 1.405 0.00 0.00 +0.087 A ENDBRANCH 49 50 ENDBRANCH 43 49 ENDBRANCH 41 43 ENDBRANCH 34 39 ENDBRANCH 25 27 ENDBRANCH 16 23 ENDBRANCH 14 16 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 60 ATOM 60 C LIG 1 3.676 3.089 0.470 0.00 0.00 +0.035 C BRANCH 60 61 ATOM 61 C LIG 1 4.880 2.995 -0.478 0.00 0.00 +0.006 C BRANCH 61 62 ATOM 62 C LIG 1 5.447 1.582 -0.676 0.00 0.00 +0.024 C BRANCH 62 63 ATOM 63 C LIG 1 6.120 1.019 0.576 0.00 0.00 +0.145 C BRANCH 63 67 ATOM 64 C LIG 1 6.899 -2.486 0.568 0.00 0.00 +0.107 A ATOM 65 N LIG 1 5.528 -2.444 0.704 0.00 0.00 -0.132 NA ATOM 66 N LIG 1 5.142 -1.181 0.698 0.00 0.00 -0.065 NA ATOM 67 N LIG 1 6.242 -0.424 0.542 0.00 0.00 -0.251 N ATOM 68 C LIG 1 7.362 -1.191 0.452 0.00 0.00 +0.135 A BRANCH 64 69 ATOM 69 C LIG 1 7.564 -3.819 0.560 0.00 0.00 +0.155 C BRANCH 69 70 ATOM 70 C LIG 1 7.805 -4.280 1.987 0.00 0.00 -0.021 A ATOM 71 C LIG 1 8.555 -3.539 2.914 0.00 0.00 +0.006 A ATOM 72 C LIG 1 8.784 -4.020 4.207 0.00 0.00 +0.000 A ATOM 73 C LIG 1 8.262 -5.247 4.599 0.00 0.00 +0.000 A ATOM 74 C LIG 1 7.506 -5.995 3.703 0.00 0.00 +0.000 A ATOM 75 C LIG 1 7.287 -5.520 2.407 0.00 0.00 +0.006 A ENDBRANCH 69 70 BRANCH 69 77 ATOM 76 C LIG 1 9.969 -3.455 -0.176 0.00 0.00 +0.234 C ATOM 77 N LIG 1 8.701 -3.977 -0.331 0.00 0.00 -0.301 N ATOM 78 H LIG 1 8.476 -4.340 -1.244 0.00 0.00 +0.150 HD ATOM 79 O LIG 1 10.271 -2.562 0.612 0.00 0.00 -0.274 OA BRANCH 76 90 ATOM 80 C LIG 1 13.876 -2.099 -2.519 0.00 0.00 +0.159 C ATOM 81 C LIG 1 12.502 -2.730 -2.179 0.00 0.00 +0.237 C ATOM 82 O LIG 1 11.515 -2.377 -2.842 0.00 0.00 -0.274 OA ATOM 83 N LIG 1 12.316 -3.569 -1.113 0.00 0.00 -0.285 N ATOM 84 C LIG 1 13.290 -4.153 -0.191 0.00 0.00 +0.077 C ATOM 85 C LIG 1 12.457 -5.103 0.687 0.00 0.00 +0.025 C ATOM 86 C LIG 1 11.352 -5.546 -0.258 0.00 0.00 +0.034 C ATOM 87 C LIG 1 14.040 -3.120 0.650 0.00 0.00 +0.022 C ATOM 88 C LIG 1 15.533 -3.113 0.346 0.00 0.00 +0.002 C ATOM 89 C LIG 1 15.941 -2.412 -0.943 0.00 0.00 +0.002 C ATOM 90 C LIG 1 11.021 -4.246 -0.994 0.00 0.00 +0.162 C ATOM 91 C LIG 1 15.200 -2.819 -2.223 0.00 0.00 +0.032 C BRANCH 80 93 ATOM 92 C LIG 1 14.312 0.307 -2.952 0.00 0.00 +0.234 C ATOM 93 N LIG 1 13.898 -0.697 -2.106 0.00 0.00 -0.302 N ATOM 94 H LIG 1 13.502 -0.479 -1.203 0.00 0.00 +0.150 HD ATOM 95 O LIG 1 14.661 0.080 -4.115 0.00 0.00 -0.274 OA BRANCH 92 96 ATOM 96 C LIG 1 14.445 1.727 -2.350 0.00 0.00 +0.163 C BRANCH 96 99 ATOM 97 C LIG 1 15.713 4.398 -4.743 0.00 0.00 +0.109 C ATOM 98 C LIG 1 15.454 3.746 -3.410 0.00 0.00 +0.211 C ATOM 99 N LIG 1 14.685 2.611 -3.503 0.00 0.00 -0.304 N ATOM 100 H LIG 1 14.737 2.123 -4.393 0.00 0.00 +0.149 HD ATOM 101 O LIG 1 15.927 4.180 -2.369 0.00 0.00 -0.276 OA ENDBRANCH 96 99 BRANCH 96 102 ATOM 102 C LIG 1 13.220 2.177 -1.537 0.00 0.00 +0.069 C BRANCH 102 103 ATOM 103 C LIG 1 13.589 2.929 -0.287 0.00 0.00 -0.020 A ATOM 104 C LIG 1 14.093 2.387 0.943 0.00 0.00 +0.003 A ATOM 105 C LIG 1 14.303 3.456 1.815 0.00 0.00 +0.047 A ATOM 106 C LIG 1 14.787 3.291 3.118 0.00 0.00 +0.026 A ATOM 107 C LIG 1 15.084 1.994 3.544 0.00 0.00 +0.002 A ATOM 108 C LIG 1 14.893 0.905 2.697 0.00 0.00 +0.001 A ATOM 109 N LIG 1 13.958 4.602 1.141 0.00 0.00 -0.360 N ATOM 110 H LIG 1 14.041 5.535 1.518 0.00 0.00 +0.165 HD ATOM 111 C LIG 1 14.399 1.087 1.400 0.00 0.00 +0.010 A ATOM 112 C LIG 1 13.519 4.297 -0.117 0.00 0.00 +0.087 A ENDBRANCH 102 103 ENDBRANCH 96 102 ENDBRANCH 92 96 ENDBRANCH 80 93 ENDBRANCH 76 90 ENDBRANCH 69 77 ENDBRANCH 64 69 ENDBRANCH 63 67 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 1 60 TORSDOF 28