REMARK Name = BDB037671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.691 -2.774 0.464 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.165 -1.480 0.206 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.952 -0.394 1.044 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.615 0.708 0.436 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.281 0.287 -0.650 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -0.217 -0.575 2.338 0.00 0.00 +0.057 C ATOM 7 C LIG 1 0.870 -1.655 2.117 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.914 -0.995 -0.840 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.247 -2.932 1.511 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.656 -4.045 1.859 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.638 2.132 0.820 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.849 2.811 0.736 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -2.977 4.180 1.159 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.441 4.485 1.327 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.198 3.218 1.019 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -3.509 4.567 2.505 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.170 2.281 0.329 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.614 2.708 1.190 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.363 2.329 -1.139 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.561 2.365 -2.285 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.333 -1.610 -2.094 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -1.937 -0.781 -3.332 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -2.861 -1.065 -4.509 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -3.309 -2.416 -4.445 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -4.235 -2.628 -3.379 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -3.834 -1.904 -2.097 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 1.966 -1.222 1.241 0.00 0.00 -0.303 N ATOM 28 H LIG 1 1.788 -1.163 0.246 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 3.184 -0.816 1.735 0.00 0.00 +0.214 C ATOM 30 O LIG 1 3.459 -0.803 2.929 0.00 0.00 -0.276 OA BRANCH 29 31 ATOM 31 C LIG 1 4.142 -0.384 0.646 0.00 0.00 +0.100 C BRANCH 31 32 ATOM 32 C LIG 1 5.473 0.090 1.220 0.00 0.00 +0.044 C BRANCH 32 33 ATOM 33 C LIG 1 6.418 0.522 0.126 0.00 0.00 -0.047 A ATOM 34 C LIG 1 7.302 -0.398 -0.454 0.00 0.00 +0.003 A ATOM 35 C LIG 1 8.159 -0.004 -1.482 0.00 0.00 +0.000 A ATOM 36 C LIG 1 8.139 1.312 -1.942 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.261 2.234 -1.375 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.402 1.841 -0.347 0.00 0.00 +0.003 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 39 ATOM 39 C LIG 1 0.342 0.648 3.016 0.00 0.00 -0.001 C ATOM 40 C LIG 1 -0.487 1.431 4.008 0.00 0.00 +0.004 C ATOM 41 C LIG 1 0.676 0.613 4.489 0.00 0.00 +0.004 C ENDBRANCH 6 39 BRANCH 1 43 ATOM 42 C LIG 1 -0.154 -4.510 -1.221 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -1.143 -4.005 -0.179 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 9