REMARK Name = BDB039411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.169 -2.594 -0.195 0.00 0.00 -0.021 A ATOM 2 C LIG 1 2.200 -3.746 0.625 0.00 0.00 +0.023 A ATOM 3 C LIG 1 3.114 -4.824 0.824 0.00 0.00 +0.029 A ATOM 4 C LIG 1 2.598 -5.651 1.801 0.00 0.00 +0.089 A ATOM 5 N LIG 1 1.380 -5.141 2.163 0.00 0.00 -0.324 N ATOM 6 C LIG 1 1.135 -3.967 1.495 0.00 0.00 +0.142 A ATOM 7 N LIG 1 0.051 -3.188 1.667 0.00 0.00 -0.229 NA ATOM 8 C LIG 1 0.014 -2.093 0.877 0.00 0.00 +0.074 A ATOM 9 C LIG 1 1.022 -1.786 -0.045 0.00 0.00 +0.034 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.170 -1.220 1.077 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -1.723 -0.455 0.025 0.00 0.00 +0.016 A ATOM 12 C LIG 1 -2.814 0.365 0.275 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -3.562 1.264 -0.656 0.00 0.00 +0.144 C ATOM 14 N LIG 1 -4.581 1.839 0.211 0.00 0.00 -0.282 N ATOM 15 C LIG 1 -4.479 1.386 1.517 0.00 0.00 +0.248 C ATOM 16 O LIG 1 -5.137 1.732 2.479 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 -3.370 0.427 1.548 0.00 0.00 +0.042 A ATOM 18 C LIG 1 -2.882 -0.308 2.607 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -1.780 -1.133 2.360 0.00 0.00 +0.011 A BRANCH 14 20 ATOM 20 C LIG 1 -5.439 2.960 -0.162 0.00 0.00 +0.163 C ATOM 21 C LIG 1 -5.929 2.953 -1.619 0.00 0.00 +0.240 C ATOM 22 O LIG 1 -5.917 1.966 -2.353 0.00 0.00 -0.273 OA ATOM 23 N LIG 1 -6.432 4.145 -2.087 0.00 0.00 -0.255 N ATOM 24 H LIG 1 -6.730 4.133 -3.054 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 -6.194 5.393 -1.572 0.00 0.00 +0.219 C ATOM 26 O LIG 1 -6.394 6.404 -2.239 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 -5.691 5.445 -0.151 0.00 0.00 +0.098 C ATOM 28 C LIG 1 -4.743 4.291 0.132 0.00 0.00 +0.041 C ENDBRANCH 14 20 ENDBRANCH 8 10 BRANCH 5 29 ATOM 29 C LIG 1 0.527 -5.673 3.236 0.00 0.00 +0.140 C ATOM 30 C LIG 1 -0.959 -5.776 2.865 0.00 0.00 +0.187 C ATOM 31 O LIG 1 -1.004 -7.143 3.367 0.00 0.00 -0.376 OA ATOM 32 C LIG 1 0.445 -7.203 3.295 0.00 0.00 +0.187 C ENDBRANCH 5 29 BRANCH 1 33 ATOM 33 C LIG 1 3.260 -2.288 -1.202 0.00 0.00 +0.120 C BRANCH 33 37 ATOM 34 C LIG 1 4.392 1.834 -1.703 0.00 0.00 +0.058 C ATOM 35 C LIG 1 4.845 1.076 -0.432 0.00 0.00 +0.034 C ATOM 36 C LIG 1 4.010 -0.178 -0.140 0.00 0.00 +0.086 C ATOM 37 N LIG 1 3.685 -0.897 -1.361 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 2.985 -0.138 -2.391 0.00 0.00 +0.086 C ATOM 39 C LIG 1 2.993 1.376 -2.145 0.00 0.00 +0.034 C BRANCH 34 41 ATOM 40 C LIG 1 4.705 3.979 -2.831 0.00 0.00 +0.104 C ATOM 41 N LIG 1 4.579 3.295 -1.541 0.00 0.00 -0.305 NA ATOM 42 C LIG 1 3.551 3.944 -0.728 0.00 0.00 +0.104 C ENDBRANCH 34 41 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 6