REMARK Name = BDB000343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.877 2.557 2.663 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -1.311 1.359 2.088 0.00 0.00 +0.043 A ATOM 3 C LIG 1 -0.411 0.288 2.199 0.00 0.00 +0.132 A ATOM 4 N LIG 1 0.768 0.409 2.841 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 1.065 1.585 3.388 0.00 0.00 +0.214 A ATOM 6 N LIG 1 0.303 2.670 3.313 0.00 0.00 -0.219 NA ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.621 1.238 1.424 0.00 0.00 -0.011 A ATOM 8 C LIG 1 -2.723 1.186 0.019 0.00 0.00 +0.036 A ATOM 9 C LIG 1 -3.970 1.173 -0.628 0.00 0.00 +0.079 A ATOM 10 N LIG 1 -4.112 1.084 -2.045 0.00 0.00 -0.265 N ATOM 11 C LIG 1 -5.370 1.252 -2.627 0.00 0.00 +0.263 C ATOM 12 C LIG 1 -6.463 1.782 -1.677 0.00 0.00 +0.181 C ATOM 13 O LIG 1 -6.393 1.272 -0.345 0.00 0.00 -0.475 OA ATOM 14 C LIG 1 -7.840 1.364 -2.210 0.00 0.00 +0.065 C ATOM 15 C LIG 1 -6.394 3.318 -1.639 0.00 0.00 +0.065 C ATOM 16 O LIG 1 -5.580 1.068 -3.827 0.00 0.00 -0.271 OA ATOM 17 C LIG 1 -5.124 1.230 0.165 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -5.044 1.215 1.557 0.00 0.00 +0.048 A ATOM 19 C LIG 1 -3.800 1.215 2.183 0.00 0.00 +0.012 A BRANCH 10 20 ATOM 20 C LIG 1 -3.029 0.604 -2.903 0.00 0.00 +0.116 C BRANCH 20 21 ATOM 21 C LIG 1 -3.147 -0.880 -3.270 0.00 0.00 +0.047 C BRANCH 21 22 ATOM 22 C LIG 1 -3.314 -1.802 -2.068 0.00 0.00 +0.161 C BRANCH 22 23 ATOM 23 O LIG 1 -3.227 -3.154 -2.521 0.00 0.00 -0.383 OA ATOM 24 C LIG 1 -3.527 -4.077 -1.483 0.00 0.00 +0.193 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 2 7 BRANCH 5 25 ATOM 25 N LIG 1 2.277 1.706 4.035 0.00 0.00 -0.327 N ATOM 26 H LIG 1 2.552 2.679 4.045 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 2.938 1.044 3.655 0.00 0.00 +0.145 HD ENDBRANCH 5 25 BRANCH 1 29 ATOM 28 C LIG 1 -2.340 4.167 3.925 0.00 0.00 +0.010 C ATOM 29 C LIG 1 -1.669 3.843 2.597 0.00 0.00 +0.053 C ENDBRANCH 1 29 BRANCH 3 30 ATOM 30 N LIG 1 -0.713 -0.947 1.572 0.00 0.00 -0.328 N ATOM 31 H LIG 1 -1.669 -1.198 1.818 0.00 0.00 +0.147 HD BRANCH 30 32 ATOM 32 C LIG 1 0.214 -2.053 1.847 0.00 0.00 +0.107 C BRANCH 32 33 ATOM 33 C LIG 1 1.532 -1.968 1.050 0.00 0.00 +0.055 C BRANCH 33 34 ATOM 34 C LIG 1 1.538 -2.230 -0.450 0.00 0.00 -0.025 A ATOM 35 C LIG 1 2.734 -2.088 -1.207 0.00 0.00 +0.037 A ATOM 36 C LIG 1 2.715 -2.368 -2.579 0.00 0.00 +0.023 A ATOM 37 C LIG 1 1.542 -2.779 -3.215 0.00 0.00 +0.002 A ATOM 38 C LIG 1 0.372 -2.918 -2.483 0.00 0.00 +0.000 A ATOM 39 C LIG 1 0.371 -2.647 -1.115 0.00 0.00 +0.005 A BRANCH 35 40 ATOM 40 N LIG 1 3.922 -1.680 -0.547 0.00 0.00 -0.281 N ATOM 41 H LIG 1 3.834 -1.494 0.440 0.00 0.00 +0.155 HD ATOM 42 C LIG 1 5.154 -1.393 -1.107 0.00 0.00 +0.248 C ATOM 43 O LIG 1 5.447 -1.379 -2.296 0.00 0.00 -0.270 OA BRANCH 42 44 ATOM 44 C LIG 1 6.208 -1.013 -0.123 0.00 0.00 +0.041 A ATOM 45 C LIG 1 7.152 -0.048 -0.501 0.00 0.00 +0.060 A ATOM 46 C LIG 1 8.156 0.337 0.391 0.00 0.00 +0.141 A ATOM 47 C LIG 1 8.192 -0.213 1.690 0.00 0.00 +0.067 A ATOM 48 C LIG 1 7.286 -1.222 2.034 0.00 0.00 +0.027 A ATOM 49 C LIG 1 6.290 -1.617 1.138 0.00 0.00 +0.015 A BRANCH 47 50 ATOM 50 N LIG 1 9.258 0.083 2.559 0.00 0.00 -0.355 N ATOM 51 H LIG 1 9.024 0.028 3.544 0.00 0.00 +0.142 HD ATOM 52 H LIG 1 9.704 0.963 2.298 0.00 0.00 +0.142 HD ENDBRANCH 47 50 BRANCH 46 53 ATOM 53 O LIG 1 9.123 1.277 0.118 0.00 0.00 -0.493 OA ATOM 54 C LIG 1 9.361 1.552 -1.259 0.00 0.00 +0.277 C ENDBRANCH 46 53 ENDBRANCH 42 44 ENDBRANCH 35 40 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 3 30 TORSDOF 15