REMARK Name = BDB050930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.106 -0.509 -0.700 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.788 -0.086 0.488 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.646 -1.071 0.938 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.404 -2.024 0.695 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.768 1.055 0.948 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.509 -0.876 2.119 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.020 -2.266 2.575 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.851 -2.331 3.876 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.318 -3.776 4.153 0.00 0.00 +0.003 C ATOM 10 C LIG 1 3.195 -4.692 4.638 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.465 -4.106 5.841 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.978 -2.684 5.577 0.00 0.00 +0.000 C ATOM 13 C LIG 1 3.118 -1.781 5.111 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.620 0.181 1.843 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 4.253 0.561 3.069 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 4.783 1.358 2.860 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.681 -0.303 0.849 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 5.520 0.857 0.353 0.00 0.00 +0.216 C ATOM 19 N LIG 1 6.252 0.560 -0.779 0.00 0.00 -0.315 N ATOM 20 H LIG 1 6.396 -0.419 -0.994 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.557 1.946 0.919 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 7.206 1.512 -1.317 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 C LIG 1 7.319 1.370 -2.832 0.00 0.00 +0.040 C BRANCH 23 24 ATOM 24 C LIG 1 8.222 2.434 -3.455 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 9.612 2.299 -3.080 0.00 0.00 -0.337 N ATOM 26 C LIG 1 10.276 3.075 -2.173 0.00 0.00 +0.199 A ATOM 27 N LIG 1 11.528 2.699 -2.050 0.00 0.00 -0.244 NA ATOM 28 C LIG 1 11.681 1.655 -2.926 0.00 0.00 +0.130 A ATOM 29 C LIG 1 10.502 1.391 -3.582 0.00 0.00 +0.106 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 N LIG 1 -1.160 0.491 -0.819 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -0.838 1.446 -0.941 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -2.352 0.330 -0.140 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -2.675 -0.726 0.406 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.219 1.601 -0.067 0.00 0.00 +0.163 C BRANCH 34 35 ATOM 35 N LIG 1 -4.609 1.176 0.114 0.00 0.00 -0.304 N ATOM 36 H LIG 1 -4.777 0.591 0.925 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -5.411 0.935 -0.980 0.00 0.00 +0.215 C ATOM 38 O LIG 1 -5.081 1.187 -2.134 0.00 0.00 -0.276 OA BRANCH 37 39 ATOM 39 C LIG 1 -6.732 0.301 -0.611 0.00 0.00 +0.115 C BRANCH 39 40 ATOM 40 C LIG 1 -7.687 0.299 -1.801 0.00 0.00 +0.123 C BRANCH 40 41 ATOM 41 N LIG 1 -8.975 -0.311 -1.468 0.00 0.00 -0.264 N ATOM 42 C LIG 1 -9.178 -1.717 -1.543 0.00 0.00 +0.097 A ATOM 43 C LIG 1 -10.355 -2.281 -1.043 0.00 0.00 +0.145 A ATOM 44 C LIG 1 -10.547 -3.661 -1.065 0.00 0.00 +0.067 A ATOM 45 C LIG 1 -9.555 -4.451 -1.611 0.00 0.00 +0.114 A ATOM 46 N LIG 1 -8.407 -3.957 -2.113 0.00 0.00 -0.261 NA ATOM 47 O LIG 1 -11.359 -1.562 -0.456 0.00 0.00 -0.481 OA ATOM 48 C LIG 1 -11.327 -0.183 -0.766 0.00 0.00 +0.325 C ATOM 49 C LIG 1 -8.243 -2.611 -2.063 0.00 0.00 +0.137 A ATOM 50 C LIG 1 -9.978 0.501 -0.952 0.00 0.00 +0.258 C ATOM 51 O LIG 1 -9.831 1.702 -0.719 0.00 0.00 -0.272 OA ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 52 ATOM 52 C LIG 1 -2.729 2.465 1.106 0.00 0.00 +0.067 C BRANCH 52 53 ATOM 53 C LIG 1 -3.098 3.923 0.952 0.00 0.00 -0.045 A ATOM 54 C LIG 1 -4.408 4.361 1.184 0.00 0.00 +0.004 A ATOM 55 C LIG 1 -4.742 5.707 1.032 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -3.769 6.629 0.648 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -2.462 6.205 0.413 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -2.127 4.858 0.564 0.00 0.00 +0.004 A ENDBRANCH 52 53 ENDBRANCH 34 52 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 59 ATOM 59 C LIG 1 0.743 -0.585 -1.976 0.00 0.00 +0.034 C BRANCH 59 61 ATOM 60 C LIG 1 0.903 -0.955 -4.457 0.00 0.00 +0.007 C ATOM 61 C LIG 1 -0.041 -0.955 -3.252 0.00 0.00 -0.015 C ATOM 62 C LIG 1 -0.733 -2.314 -3.138 0.00 0.00 +0.007 C ENDBRANCH 59 61 ENDBRANCH 1 59 TORSDOF 22