REMARK Name = BDB010345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.968 -1.732 -0.332 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.628 -1.364 -0.411 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.304 -1.993 0.401 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.572 -1.611 0.096 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.457 -0.740 -0.879 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.000 -2.911 1.330 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -1.307 -3.163 1.383 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.121 -0.436 -1.106 0.00 0.00 -0.307 N ATOM 9 N LIG 1 -2.287 -2.634 0.609 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -1.764 -4.181 2.356 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.035 -4.612 2.301 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.736 -4.352 1.623 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.176 -5.535 3.261 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.189 -6.171 3.502 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -1.982 -5.650 3.930 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.073 -4.742 3.294 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 N LIG 1 2.479 -0.175 -1.594 0.00 0.00 -0.289 N ATOM 18 C LIG 1 3.814 -0.185 -0.891 0.00 0.00 +0.132 C ATOM 19 C LIG 1 4.979 -0.128 -1.919 0.00 0.00 +0.187 C ATOM 20 O LIG 1 4.997 -1.241 -2.831 0.00 0.00 -0.376 OA ATOM 21 C LIG 1 3.685 -1.741 -3.120 0.00 0.00 +0.179 C ATOM 22 C LIG 1 2.593 -0.669 -2.994 0.00 0.00 +0.136 C BRANCH 18 23 ATOM 23 C LIG 1 3.893 0.953 0.119 0.00 0.00 -0.025 A ATOM 24 C LIG 1 4.128 2.284 -0.263 0.00 0.00 +0.005 A ATOM 25 C LIG 1 4.194 3.300 0.694 0.00 0.00 +0.000 A ATOM 26 C LIG 1 4.013 3.004 2.043 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.760 1.693 2.437 0.00 0.00 +0.000 A ATOM 28 C LIG 1 3.699 0.676 1.483 0.00 0.00 +0.005 A ENDBRANCH 18 23 ENDBRANCH 5 17 BRANCH 1 29 ATOM 29 N LIG 1 -2.942 -1.245 -1.191 0.00 0.00 -0.317 N ATOM 30 H LIG 1 -2.617 -1.312 -2.154 0.00 0.00 +0.148 HD BRANCH 29 32 ATOM 31 C LIG 1 -5.009 -1.070 0.189 0.00 0.00 +0.037 C ATOM 32 C LIG 1 -4.358 -1.683 -1.050 0.00 0.00 +0.173 C BRANCH 32 33 ATOM 33 C LIG 1 -4.653 -3.195 -1.171 0.00 0.00 +0.407 C ATOM 34 F LIG 1 -3.917 -3.754 -2.162 0.00 0.00 -0.169 F ATOM 35 F LIG 1 -5.957 -3.388 -1.494 0.00 0.00 -0.169 F ATOM 36 F LIG 1 -4.428 -3.894 -0.035 0.00 0.00 -0.169 F ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 8 37 ATOM 37 C LIG 1 -0.376 0.662 -1.914 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -0.666 2.006 -1.201 0.00 0.00 +0.009 C ATOM 39 C LIG 1 0.594 2.645 -0.596 0.00 0.00 +0.005 C ATOM 40 C LIG 1 0.232 3.769 0.368 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.519 3.220 1.594 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -1.370 4.322 2.228 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -1.364 1.976 1.259 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -1.832 1.972 -0.194 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 8