REMARK Name = BDB021025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.246 6.699 0.663 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -3.211 5.302 0.299 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -3.907 5.025 -0.374 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.996 4.681 0.150 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -2.051 3.337 -0.181 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -0.788 2.728 -0.596 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -0.832 1.240 -0.572 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -1.954 0.522 -0.216 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -1.639 -0.815 -0.214 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -0.383 -0.975 -0.588 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -3.191 1.169 0.157 0.00 0.00 +0.142 C ATOM 12 C LIG 1 0.127 0.278 -0.820 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -3.274 2.572 -0.432 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -0.937 5.282 0.313 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 1.515 0.486 -1.194 0.00 0.00 +0.003 A ATOM 16 C LIG 1 2.503 -0.300 -0.573 0.00 0.00 +0.022 A ATOM 17 C LIG 1 3.864 -0.120 -0.899 0.00 0.00 +0.028 A ATOM 18 C LIG 1 5.115 -0.678 -0.511 0.00 0.00 +0.103 A ATOM 19 N LIG 1 6.137 -0.152 -1.201 0.00 0.00 -0.170 NA ATOM 20 N LIG 1 5.554 0.763 -1.992 0.00 0.00 -0.266 N ATOM 21 C LIG 1 6.374 1.551 -2.882 0.00 0.00 +0.173 C ATOM 22 C LIG 1 4.189 0.828 -1.869 0.00 0.00 +0.069 A ATOM 23 C LIG 1 3.226 1.611 -2.520 0.00 0.00 +0.028 A ATOM 24 C LIG 1 1.886 1.420 -2.165 0.00 0.00 +0.012 A BRANCH 18 25 ATOM 25 C LIG 1 5.342 -1.711 0.495 0.00 0.00 +0.040 A ATOM 26 C LIG 1 6.439 -2.537 0.617 0.00 0.00 +0.118 A ATOM 27 N LIG 1 6.207 -3.315 1.710 0.00 0.00 -0.274 N ATOM 28 C LIG 1 7.071 -4.339 2.244 0.00 0.00 +0.172 C ATOM 29 N LIG 1 5.038 -3.048 2.322 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 4.519 -2.061 1.582 0.00 0.00 +0.144 A ENDBRANCH 18 25 ENDBRANCH 12 15 BRANCH 9 31 ATOM 31 C LIG 1 -2.529 -1.968 0.168 0.00 0.00 +0.058 C ATOM 32 C LIG 1 -3.045 -1.923 1.614 0.00 0.00 +0.026 C ATOM 33 C LIG 1 -4.561 -1.755 1.709 0.00 0.00 +0.085 C ATOM 34 N LIG 1 -5.349 -2.669 0.877 0.00 0.00 -0.305 NA ATOM 35 C LIG 1 -5.974 -3.730 1.665 0.00 0.00 +0.104 C ATOM 36 C LIG 1 -4.632 -3.232 -0.273 0.00 0.00 +0.085 C ATOM 37 C LIG 1 -3.627 -2.246 -0.860 0.00 0.00 +0.026 C ENDBRANCH 9 31 TORSDOF 3