REMARK Name = BDB056120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.388 1.782 -0.716 0.00 0.00 +0.138 A ATOM 2 O LIG 1 -1.653 2.704 -1.690 0.00 0.00 -0.437 OA ATOM 3 C LIG 1 -0.692 3.667 -1.625 0.00 0.00 +0.233 A ATOM 4 C LIG 1 0.205 3.370 -0.612 0.00 0.00 +0.080 A ATOM 5 C LIG 1 1.262 4.269 -0.418 0.00 0.00 +0.133 A ATOM 6 N LIG 1 1.319 5.355 -1.226 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 0.372 5.520 -2.171 0.00 0.00 +0.227 A ATOM 8 N LIG 1 -0.667 4.724 -2.445 0.00 0.00 -0.200 NA ATOM 9 C LIG 1 -0.249 2.156 -0.028 0.00 0.00 +0.063 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -4.117 -1.520 -0.428 0.00 0.00 +0.121 A ATOM 11 C LIG 1 -3.008 -1.434 0.415 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -2.116 -0.359 0.322 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -2.318 0.658 -0.620 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.437 0.564 -1.459 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -4.330 -0.513 -1.365 0.00 0.00 +0.046 A BRANCH 10 16 ATOM 16 O LIG 1 -4.903 -2.617 -0.218 0.00 0.00 -0.491 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.997 -2.857 -1.111 0.00 0.00 +0.244 C BRANCH 17 18 ATOM 18 C LIG 1 -7.270 -2.148 -0.614 0.00 0.00 +0.125 C BRANCH 18 19 ATOM 19 N LIG 1 -8.412 -2.248 -1.546 0.00 0.00 -0.297 NA BRANCH 19 21 ATOM 20 C LIG 1 -10.082 -3.792 -2.613 0.00 0.00 +0.020 C ATOM 21 C LIG 1 -8.970 -3.610 -1.584 0.00 0.00 +0.081 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 C LIG 1 -9.415 -1.200 -1.265 0.00 0.00 +0.112 C BRANCH 22 23 ATOM 23 C LIG 1 -10.164 -1.282 0.075 0.00 0.00 +0.171 C BRANCH 23 24 ATOM 24 O LIG 1 -11.072 -0.188 0.180 0.00 0.00 -0.394 OA ATOM 25 H LIG 1 -11.518 -0.271 1.041 0.00 0.00 +0.209 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 1 13 BRANCH 5 26 ATOM 26 N LIG 1 2.221 4.077 0.581 0.00 0.00 -0.328 N ATOM 27 H LIG 1 2.309 3.094 0.820 0.00 0.00 +0.147 HD BRANCH 26 28 ATOM 28 C LIG 1 3.501 4.744 0.353 0.00 0.00 +0.107 C BRANCH 28 29 ATOM 29 C LIG 1 4.456 4.501 1.530 0.00 0.00 +0.054 C BRANCH 29 30 ATOM 30 C LIG 1 4.843 3.050 1.710 0.00 0.00 -0.046 A ATOM 31 C LIG 1 4.312 2.300 2.766 0.00 0.00 +0.005 A ATOM 32 C LIG 1 4.655 0.954 2.922 0.00 0.00 +0.023 A ATOM 33 C LIG 1 5.549 0.338 2.041 0.00 0.00 +0.035 A ATOM 34 C LIG 1 6.057 1.077 0.970 0.00 0.00 +0.023 A ATOM 35 C LIG 1 5.713 2.424 0.811 0.00 0.00 +0.005 A BRANCH 33 36 ATOM 36 N LIG 1 5.832 -1.022 2.262 0.00 0.00 -0.269 N ATOM 37 H LIG 1 5.167 -1.540 2.825 0.00 0.00 +0.156 HD ATOM 38 C LIG 1 6.805 -1.850 1.764 0.00 0.00 +0.308 C ATOM 39 N LIG 1 7.937 -1.235 1.304 0.00 0.00 -0.269 N ATOM 40 H LIG 1 8.076 -0.300 1.656 0.00 0.00 +0.156 HD ATOM 41 O LIG 1 6.622 -3.062 1.841 0.00 0.00 -0.252 OA BRANCH 39 42 ATOM 42 C LIG 1 9.034 -1.829 0.651 0.00 0.00 +0.035 A ATOM 43 C LIG 1 10.181 -1.043 0.476 0.00 0.00 +0.023 A ATOM 44 C LIG 1 11.305 -1.558 -0.175 0.00 0.00 +0.002 A ATOM 45 C LIG 1 11.289 -2.862 -0.662 0.00 0.00 +0.000 A ATOM 46 C LIG 1 10.150 -3.648 -0.500 0.00 0.00 +0.002 A ATOM 47 C LIG 1 9.025 -3.132 0.151 0.00 0.00 +0.023 A ENDBRANCH 39 42 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 15