REMARK Name = BDB004389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.465 1.510 -2.031 0.00 0.00 +0.118 C ATOM 2 C LIG 1 1.167 1.119 -1.305 0.00 0.00 +0.141 C ATOM 3 C LIG 1 0.216 2.324 -1.431 0.00 0.00 +0.118 C ATOM 4 C LIG 1 0.876 3.666 -1.091 0.00 0.00 +0.096 C ATOM 5 N LIG 1 2.238 3.560 -0.551 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 2.190 3.096 0.360 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 3.128 2.738 -1.390 0.00 0.00 +0.096 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 3.637 -0.392 -1.035 0.00 0.00 -0.310 N ATOM 9 H LIG 1 3.225 -0.033 -0.174 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 3.466 0.375 -2.160 0.00 0.00 +0.220 C ATOM 11 O LIG 1 4.111 0.202 -3.192 0.00 0.00 -0.275 OA BRANCH 8 12 ATOM 12 C LIG 1 4.731 -1.350 -0.899 0.00 0.00 +0.099 C BRANCH 12 13 ATOM 13 C LIG 1 6.014 -0.602 -0.472 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 O LIG 1 5.823 -0.025 0.826 0.00 0.00 -0.378 OA BRANCH 14 16 ATOM 15 C LIG 1 7.031 2.085 0.702 0.00 0.00 +0.034 C ATOM 16 C LIG 1 6.964 0.690 1.298 0.00 0.00 +0.156 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 17 ATOM 17 C LIG 1 4.367 -2.451 0.117 0.00 0.00 +0.027 C BRANCH 17 18 ATOM 18 C LIG 1 3.423 -3.547 -0.426 0.00 0.00 -0.015 C ATOM 19 C LIG 1 3.278 -4.658 0.619 0.00 0.00 +0.007 C ATOM 20 C LIG 1 2.038 -3.028 -0.811 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 3 21 ATOM 21 C LIG 1 -1.182 2.073 -0.857 0.00 0.00 +0.228 C ATOM 22 N LIG 1 -1.304 1.653 0.464 0.00 0.00 -0.255 N ATOM 23 O LIG 1 -2.148 2.177 -1.620 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 -2.259 0.645 0.842 0.00 0.00 +0.131 A ATOM 25 N LIG 1 -2.388 0.382 2.159 0.00 0.00 -0.239 NA ATOM 26 C LIG 1 -3.228 -0.602 2.550 0.00 0.00 +0.120 A ATOM 27 C LIG 1 -3.982 -1.385 1.689 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -3.825 -1.121 0.324 0.00 0.00 +0.129 A ATOM 29 C LIG 1 -2.950 -0.114 -0.098 0.00 0.00 +0.090 A BRANCH 27 30 ATOM 30 C LIG 1 -4.890 -2.489 2.199 0.00 0.00 +0.018 C ATOM 31 C LIG 1 -4.074 -3.743 2.521 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -5.733 -2.071 3.409 0.00 0.00 +0.012 C ENDBRANCH 27 30 BRANCH 28 33 ATOM 33 O LIG 1 -4.522 -1.929 -0.538 0.00 0.00 -0.491 OA BRANCH 33 34 ATOM 34 C LIG 1 -4.822 -1.387 -1.829 0.00 0.00 +0.231 C BRANCH 34 35 ATOM 35 C LIG 1 -5.859 -2.300 -2.478 0.00 0.00 +0.069 C BRANCH 35 36 ATOM 36 C LIG 1 -6.192 -1.875 -3.898 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 O LIG 1 -6.747 -0.570 -3.895 0.00 0.00 -0.395 OA ATOM 38 H LIG 1 -6.966 -0.346 -4.816 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 22 24 BRANCH 22 39 ATOM 39 C LIG 1 -0.710 2.438 1.563 0.00 0.00 +0.118 C BRANCH 39 40 ATOM 40 C LIG 1 -1.456 3.760 1.856 0.00 0.00 +0.001 C ATOM 41 C LIG 1 -0.586 4.657 2.741 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -2.812 3.544 2.527 0.00 0.00 +0.009 C ENDBRANCH 39 40 ENDBRANCH 22 39 ENDBRANCH 3 21 BRANCH 2 43 ATOM 43 O LIG 1 1.451 0.796 0.064 0.00 0.00 -0.390 OA ATOM 44 H LIG 1 0.660 0.354 0.427 0.00 0.00 +0.210 HD ENDBRANCH 2 43 TORSDOF 18