REMARK Name = BDB042862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.475 -2.599 -0.446 0.00 0.00 +0.280 A ATOM 2 C LIG 1 1.473 -1.728 -0.904 0.00 0.00 +0.187 A ATOM 3 N LIG 1 0.928 -1.960 -2.121 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 1.367 -3.040 -2.788 0.00 0.00 +0.247 A ATOM 5 N LIG 1 2.279 -3.924 -2.349 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 2.846 -3.700 -1.151 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.012 -0.616 -0.207 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.061 0.192 -0.818 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -0.796 0.820 0.373 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.496 2.182 0.152 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -2.710 1.431 -0.279 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -2.240 0.303 0.587 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.149 0.679 1.554 0.00 0.00 +0.030 C ATOM 14 C LIG 1 0.876 -0.629 1.245 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -3.974 2.018 0.236 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 -4.460 3.232 -0.640 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -3.472 4.405 -0.678 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -5.814 3.783 -0.163 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -5.075 0.910 0.320 0.00 0.00 +0.021 C BRANCH 19 20 ATOM 20 C LIG 1 -5.451 0.273 -1.031 0.00 0.00 +0.023 C BRANCH 20 21 ATOM 21 C LIG 1 -6.404 -0.946 -0.941 0.00 0.00 +0.011 C ATOM 22 C LIG 1 -6.688 -1.465 -2.361 0.00 0.00 +0.027 C ATOM 23 C LIG 1 -7.732 -0.583 -0.262 0.00 0.00 +0.027 C BRANCH 21 24 ATOM 24 N LIG 1 -5.769 -2.022 -0.169 0.00 0.00 -0.325 NA ATOM 25 H LIG 1 -4.893 -2.291 -0.619 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -6.359 -2.853 -0.183 0.00 0.00 +0.119 HD ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 27 ATOM 27 O LIG 1 3.103 -2.355 0.770 0.00 0.00 -0.434 OA BRANCH 27 29 ATOM 28 C LIG 1 5.504 -2.259 0.490 0.00 0.00 +0.082 A ATOM 29 C LIG 1 4.346 -2.920 0.921 0.00 0.00 +0.143 A ATOM 30 C LIG 1 4.449 -4.148 1.581 0.00 0.00 +0.050 A ATOM 31 C LIG 1 5.704 -4.733 1.756 0.00 0.00 +0.042 A ATOM 32 C LIG 1 6.842 -4.086 1.279 0.00 0.00 +0.124 A ATOM 33 F LIG 1 8.042 -4.658 1.450 0.00 0.00 -0.205 F ATOM 34 C LIG 1 6.758 -2.855 0.641 0.00 0.00 +0.055 A BRANCH 28 36 ATOM 35 N LIG 1 5.595 0.208 0.596 0.00 0.00 -0.295 N ATOM 36 C LIG 1 5.415 -0.948 -0.171 0.00 0.00 +0.250 C ATOM 37 O LIG 1 5.186 -0.958 -1.376 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 5.380 1.529 -0.028 0.00 0.00 +0.070 C ATOM 39 C LIG 1 6.409 1.832 -1.118 0.00 0.00 +0.028 C ATOM 40 C LIG 1 3.948 1.714 -0.534 0.00 0.00 +0.028 C ENDBRANCH 35 38 BRANCH 35 42 ATOM 41 C LIG 1 4.681 0.378 2.901 0.00 0.00 +0.024 C ATOM 42 C LIG 1 5.914 0.202 2.030 0.00 0.00 +0.105 C ENDBRANCH 35 42 ENDBRANCH 28 36 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 12