REMARK Name = BDB038016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.336 5.704 -0.061 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -0.231 4.821 0.466 0.00 0.00 +0.294 A ATOM 3 O LIG 1 0.920 5.264 0.496 0.00 0.00 -0.264 OA ATOM 4 N LIG 1 -0.556 3.529 0.894 0.00 0.00 -0.305 N ATOM 5 C LIG 1 -1.908 3.066 0.909 0.00 0.00 +0.052 A ATOM 6 C LIG 1 -2.918 3.900 0.408 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -4.257 3.467 0.372 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -4.623 2.193 0.819 0.00 0.00 +0.033 A ATOM 9 C LIG 1 -3.622 1.393 1.369 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -2.288 1.819 1.415 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -2.593 5.236 -0.082 0.00 0.00 +0.061 A ENDROOT BRANCH 8 12 ATOM 12 N LIG 1 -5.974 1.800 0.771 0.00 0.00 -0.298 N ATOM 13 H LIG 1 -6.569 2.468 0.292 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -6.506 0.490 0.619 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -7.874 0.297 0.737 0.00 0.00 +0.099 A ATOM 16 CL LIG 1 -8.990 1.575 1.009 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 -8.312 -0.996 0.599 0.00 0.00 +0.137 A ATOM 18 N LIG 1 -7.495 -2.039 0.361 0.00 0.00 -0.221 NA ATOM 19 C LIG 1 -6.180 -1.789 0.246 0.00 0.00 +0.220 A ATOM 20 N LIG 1 -5.676 -0.550 0.382 0.00 0.00 -0.198 NA BRANCH 19 21 ATOM 21 N LIG 1 -5.303 -2.850 0.002 0.00 0.00 -0.297 N ATOM 22 C LIG 1 -4.039 -2.435 -0.629 0.00 0.00 +0.123 C ATOM 23 C LIG 1 -3.087 -3.640 -0.809 0.00 0.00 +0.103 C ATOM 24 N LIG 1 -3.715 -4.760 -1.542 0.00 0.00 -0.302 NA ATOM 25 C LIG 1 -2.787 -5.883 -1.658 0.00 0.00 +0.105 C ATOM 26 C LIG 1 -4.939 -5.171 -0.818 0.00 0.00 +0.103 C ATOM 27 C LIG 1 -5.946 -4.011 -0.638 0.00 0.00 +0.123 C ENDBRANCH 19 21 ENDBRANCH 12 14 ENDBRANCH 8 12 BRANCH 1 28 ATOM 28 O LIG 1 -0.931 6.955 -0.488 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -1.901 7.933 -0.817 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -0.650 9.001 1.671 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -2.073 9.034 1.421 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -2.687 9.296 2.184 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -2.724 8.471 0.358 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -3.956 8.439 0.350 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 1 28 BRANCH 4 35 ATOM 35 C LIG 1 0.565 2.679 1.306 0.00 0.00 +0.125 C BRANCH 35 36 ATOM 36 C LIG 1 1.418 2.182 0.128 0.00 0.00 +0.025 C BRANCH 36 37 ATOM 37 C LIG 1 0.722 1.208 -0.830 0.00 0.00 +0.043 C BRANCH 37 38 ATOM 38 C LIG 1 0.445 -0.178 -0.246 0.00 0.00 +0.229 C BRANCH 38 39 ATOM 39 O LIG 1 1.591 -0.741 0.392 0.00 0.00 -0.492 OA BRANCH 39 40 ATOM 40 C LIG 1 2.568 -1.316 -0.371 0.00 0.00 +0.121 A ATOM 41 C LIG 1 3.721 -1.657 0.350 0.00 0.00 +0.059 A ATOM 42 C LIG 1 4.768 -2.228 -0.345 0.00 0.00 +0.053 A ATOM 43 C LIG 1 6.079 -2.679 0.115 0.00 0.00 +0.255 C ATOM 44 N LIG 1 6.749 -3.133 -0.989 0.00 0.00 -0.222 N ATOM 45 C LIG 1 5.960 -3.083 -2.107 0.00 0.00 +0.255 C ATOM 46 O LIG 1 6.211 -3.450 -3.239 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 6.445 -2.651 1.274 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 4.695 -2.477 -1.700 0.00 0.00 +0.050 A ATOM 49 C LIG 1 3.570 -2.167 -2.437 0.00 0.00 +0.017 A ATOM 50 C LIG 1 2.495 -1.576 -1.756 0.00 0.00 +0.046 A BRANCH 44 51 ATOM 51 C LIG 1 8.037 -3.807 -0.966 0.00 0.00 +0.171 C ATOM 52 C LIG 1 7.858 -5.219 -0.399 0.00 0.00 +0.240 C ATOM 53 O LIG 1 6.793 -5.834 -0.418 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 9.001 -5.816 0.086 0.00 0.00 -0.255 N ATOM 55 H LIG 1 8.893 -6.756 0.441 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 10.250 -5.263 0.219 0.00 0.00 +0.219 C ATOM 57 O LIG 1 11.185 -5.916 0.673 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 10.424 -3.847 -0.282 0.00 0.00 +0.098 C ATOM 59 C LIG 1 9.123 -3.062 -0.192 0.00 0.00 +0.041 C ENDBRANCH 44 51 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 13