REMARK Name = BDB010699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.155 -1.315 -0.548 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.003 -1.010 0.144 0.00 0.00 -0.307 N ATOM 3 C LIG 1 -0.897 -2.036 -0.075 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.178 -2.939 -0.846 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.648 -4.126 -1.259 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.898 -4.349 -0.828 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.678 -3.534 -0.095 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -2.207 -2.333 0.292 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.068 -2.479 -1.144 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 3.658 -0.713 1.393 0.00 0.00 +0.029 C ATOM 11 C LIG 1 3.500 -1.057 -0.092 0.00 0.00 +0.090 C ATOM 12 N LIG 1 2.212 -0.458 -0.573 0.00 0.00 -0.295 N ATOM 13 C LIG 1 2.351 0.241 -1.876 0.00 0.00 +0.130 C ATOM 14 C LIG 1 3.423 1.357 -1.789 0.00 0.00 +0.090 C ATOM 15 C LIG 1 3.675 1.921 -3.190 0.00 0.00 +0.029 C ATOM 16 N LIG 1 4.673 0.878 -1.170 0.00 0.00 -0.295 N ATOM 17 C LIG 1 5.607 1.810 -0.740 0.00 0.00 +0.219 C ATOM 18 O LIG 1 5.451 3.022 -0.849 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 4.733 -0.560 -0.896 0.00 0.00 +0.130 C BRANCH 17 20 ATOM 20 C LIG 1 6.867 1.288 -0.141 0.00 0.00 +0.075 C ATOM 21 C LIG 1 6.955 1.029 1.346 0.00 0.00 +0.013 C ATOM 22 C LIG 1 7.717 2.172 0.747 0.00 0.00 +0.013 C ENDBRANCH 17 20 ENDBRANCH 1 12 BRANCH 6 23 ATOM 23 C LIG 1 -2.481 -5.647 -1.236 0.00 0.00 +0.220 A ATOM 24 N LIG 1 -1.742 -6.494 -1.973 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -0.802 -6.352 -2.304 0.00 0.00 +0.174 HD ATOM 26 C LIG 1 -2.502 -7.570 -2.207 0.00 0.00 +0.440 A ATOM 27 O LIG 1 -2.175 -8.552 -2.855 0.00 0.00 -0.221 OA ATOM 28 O LIG 1 -3.719 -7.384 -1.598 0.00 0.00 -0.295 OA ATOM 29 N LIG 1 -3.664 -6.098 -0.969 0.00 0.00 -0.051 NA ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 N LIG 1 -3.015 -1.464 1.009 0.00 0.00 -0.324 N ATOM 31 H LIG 1 -2.802 -0.492 0.842 0.00 0.00 +0.148 HD BRANCH 30 32 ATOM 32 C LIG 1 -4.457 -1.734 1.073 0.00 0.00 +0.072 C ATOM 33 C LIG 1 -5.119 -1.334 -0.247 0.00 0.00 +0.028 C BRANCH 32 34 ATOM 34 C LIG 1 -5.024 -0.966 2.277 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -5.069 0.591 2.280 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -6.330 0.475 3.163 0.00 0.00 +0.001 C ATOM 37 C LIG 1 -6.557 -0.919 2.537 0.00 0.00 +0.005 C ENDBRANCH 32 34 ENDBRANCH 30 32 ENDBRANCH 8 30 BRANCH 2 38 ATOM 38 C LIG 1 -0.151 0.110 1.057 0.00 0.00 +0.128 C BRANCH 38 39 ATOM 39 C LIG 1 -0.355 1.484 0.393 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -0.383 2.589 1.469 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -1.229 3.806 1.087 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.214 4.119 -0.412 0.00 0.00 -0.014 C ATOM 43 C LIG 1 0.151 4.654 -0.859 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -1.647 2.903 -1.252 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -1.597 1.569 -0.498 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 8