REMARK Name = BDB061805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.254 0.421 0.211 0.00 0.00 -0.284 N ATOM 2 H LIG 1 0.023 1.317 0.587 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 9 ATOM 3 C LIG 1 5.639 -0.091 -0.423 0.00 0.00 +0.161 C ATOM 4 N LIG 1 4.394 0.396 0.197 0.00 0.00 -0.299 N ATOM 5 C LIG 1 3.216 -0.292 -0.082 0.00 0.00 +0.149 A ATOM 6 C LIG 1 3.253 -1.574 -0.627 0.00 0.00 +0.095 A ATOM 7 C LIG 1 2.017 -2.135 -0.878 0.00 0.00 +0.141 A ATOM 8 N LIG 1 0.841 -1.528 -0.631 0.00 0.00 -0.221 NA ATOM 9 C LIG 1 0.893 -0.304 -0.095 0.00 0.00 +0.221 A ATOM 10 N LIG 1 4.484 -2.261 -0.828 0.00 0.00 -0.269 N ATOM 11 C LIG 1 4.486 -3.677 -1.155 0.00 0.00 +0.138 C ATOM 12 N LIG 1 2.045 0.321 0.190 0.00 0.00 -0.197 NA ATOM 13 C LIG 1 5.691 -1.624 -0.552 0.00 0.00 +0.240 C ATOM 14 O LIG 1 6.768 -2.224 -0.503 0.00 0.00 -0.273 OA BRANCH 4 15 ATOM 15 C LIG 1 4.412 1.301 1.347 0.00 0.00 +0.076 C ATOM 16 C LIG 1 5.011 0.632 2.598 0.00 0.00 +0.022 C ATOM 17 C LIG 1 6.152 1.537 3.051 0.00 0.00 +0.002 C ATOM 18 C LIG 1 5.796 2.903 2.490 0.00 0.00 +0.002 C ATOM 19 C LIG 1 5.245 2.569 1.112 0.00 0.00 +0.022 C ENDBRANCH 4 15 BRANCH 3 21 ATOM 20 C LIG 1 7.194 0.456 -2.372 0.00 0.00 +0.006 C ATOM 21 C LIG 1 5.778 0.551 -1.819 0.00 0.00 +0.028 C ENDBRANCH 3 21 ENDBRANCH 1 9 BRANCH 1 22 ATOM 22 C LIG 1 -1.624 0.179 0.088 0.00 0.00 +0.034 A ATOM 23 C LIG 1 -2.167 -1.004 -0.418 0.00 0.00 +0.024 A ATOM 24 C LIG 1 -3.555 -1.191 -0.518 0.00 0.00 +0.013 A ATOM 25 C LIG 1 -4.445 -0.191 -0.112 0.00 0.00 +0.017 A ATOM 26 C LIG 1 -3.908 0.994 0.404 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -2.522 1.174 0.500 0.00 0.00 +0.024 A BRANCH 25 28 ATOM 28 C LIG 1 -5.902 -0.341 -0.201 0.00 0.00 +0.139 A ATOM 29 N LIG 1 -6.539 -1.324 -0.924 0.00 0.00 -0.338 N ATOM 30 H LIG 1 -6.084 -2.035 -1.475 0.00 0.00 +0.167 HD ATOM 31 C LIG 1 -7.896 -1.167 -0.797 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -8.041 -0.053 0.023 0.00 0.00 +0.102 A ATOM 33 C LIG 1 -9.338 0.385 0.357 0.00 0.00 +0.064 A ATOM 34 C LIG 1 -10.438 -0.327 -0.159 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -10.254 -1.440 -0.983 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -8.973 -1.886 -1.321 0.00 0.00 +0.028 A ATOM 37 N LIG 1 -6.798 0.443 0.374 0.00 0.00 -0.227 NA BRANCH 33 38 ATOM 38 C LIG 1 -9.576 1.560 1.227 0.00 0.00 +0.244 C ATOM 39 O LIG 1 -10.710 1.934 1.504 0.00 0.00 -0.270 OA ATOM 40 N LIG 1 -8.481 2.213 1.713 0.00 0.00 -0.325 N ATOM 41 H LIG 1 -8.613 3.011 2.317 0.00 0.00 +0.145 HD ATOM 42 H LIG 1 -7.540 1.897 1.491 0.00 0.00 +0.145 HD ENDBRANCH 33 38 ENDBRANCH 25 28 ENDBRANCH 1 22 TORSDOF 6