REMARK Name = BDB038116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.125 -0.627 0.563 0.00 0.00 -0.299 NA ATOM 2 C LIG 1 -0.633 0.528 0.014 0.00 0.00 +0.103 C ATOM 3 C LIG 1 -0.107 1.922 0.439 0.00 0.00 +0.123 C ATOM 4 N LIG 1 1.328 2.050 0.144 0.00 0.00 -0.297 N ATOM 5 C LIG 1 2.133 0.960 0.713 0.00 0.00 +0.123 C ATOM 6 C LIG 1 1.573 -0.420 0.279 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.644 2.394 -1.169 0.00 0.00 +0.220 A ATOM 8 N LIG 1 2.887 2.148 -1.622 0.00 0.00 -0.198 NA ATOM 9 C LIG 1 3.238 2.540 -2.866 0.00 0.00 +0.147 A ATOM 10 C LIG 1 2.327 3.173 -3.698 0.00 0.00 +0.099 A ATOM 11 CL LIG 1 2.707 3.709 -5.287 0.00 0.00 -0.078 Cl ATOM 12 C LIG 1 1.074 3.372 -3.174 0.00 0.00 +0.137 A ATOM 13 N LIG 1 0.717 2.998 -1.929 0.00 0.00 -0.221 NA BRANCH 9 14 ATOM 14 N LIG 1 4.553 2.284 -3.345 0.00 0.00 -0.298 N ATOM 15 H LIG 1 4.895 3.094 -3.851 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.574 1.539 -2.724 0.00 0.00 +0.033 A ATOM 17 C LIG 1 6.912 1.918 -2.898 0.00 0.00 +0.033 A ATOM 18 C LIG 1 7.960 1.195 -2.300 0.00 0.00 +0.004 A ATOM 19 C LIG 1 9.341 1.636 -2.482 0.00 0.00 +0.061 A ATOM 20 C LIG 1 10.365 0.982 -1.911 0.00 0.00 +0.186 A ATOM 21 C LIG 1 10.088 -0.238 -1.064 0.00 0.00 +0.293 A ATOM 22 N LIG 1 8.764 -0.646 -0.919 0.00 0.00 -0.308 N ATOM 23 C LIG 1 8.493 -1.827 -0.114 0.00 0.00 +0.152 C ATOM 24 O LIG 1 11.035 -0.823 -0.534 0.00 0.00 -0.264 OA ATOM 25 C LIG 1 7.685 0.059 -1.529 0.00 0.00 +0.052 A ATOM 26 C LIG 1 6.352 -0.342 -1.384 0.00 0.00 +0.028 A ATOM 27 C LIG 1 5.315 0.389 -1.977 0.00 0.00 +0.025 A BRANCH 20 28 ATOM 28 O LIG 1 11.699 1.322 -2.016 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 12.059 2.475 -2.768 0.00 0.00 +0.324 C BRANCH 29 30 ATOM 30 C LIG 1 13.569 2.700 -2.696 0.00 0.00 +0.250 C ATOM 31 N LIG 1 14.179 2.102 -1.613 0.00 0.00 -0.316 N ATOM 32 H LIG 1 13.641 1.377 -1.144 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 15.609 2.118 -1.447 0.00 0.00 +0.128 C ATOM 34 O LIG 1 14.165 3.389 -3.519 0.00 0.00 -0.272 OA ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 20 28 ENDBRANCH 14 16 ENDBRANCH 9 14 ENDBRANCH 4 7 BRANCH 1 35 ATOM 35 C LIG 1 -0.093 -0.853 2.002 0.00 0.00 +0.088 C BRANCH 35 39 ATOM 36 N LIG 1 -3.891 -2.354 3.308 0.00 0.00 -0.330 N ATOM 37 C LIG 1 -3.048 -1.804 4.378 0.00 0.00 +0.105 C ATOM 38 C LIG 1 -1.616 -1.529 3.904 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -1.542 -1.200 2.405 0.00 0.00 +0.006 C ATOM 40 C LIG 1 -2.136 -2.352 1.569 0.00 0.00 +0.024 C ATOM 41 C LIG 1 -3.172 -3.185 2.333 0.00 0.00 +0.105 C BRANCH 36 46 ATOM 42 C LIG 1 -7.190 -1.641 1.738 0.00 0.00 +0.134 A ATOM 43 C LIG 1 -7.263 -0.245 1.815 0.00 0.00 +0.078 A ATOM 44 C LIG 1 -6.181 0.449 2.369 0.00 0.00 +0.018 A ATOM 45 C LIG 1 -5.062 -0.235 2.862 0.00 0.00 +0.024 A ATOM 46 C LIG 1 -4.978 -1.631 2.815 0.00 0.00 +0.033 A ATOM 47 C LIG 1 -6.069 -2.315 2.253 0.00 0.00 +0.069 A BRANCH 43 48 ATOM 48 C LIG 1 -8.419 0.574 1.333 0.00 0.00 +0.248 C ATOM 49 N LIG 1 -9.588 -0.090 1.042 0.00 0.00 -0.300 N ATOM 50 H LIG 1 -9.646 -1.059 1.351 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -8.313 1.792 1.229 0.00 0.00 -0.270 OA BRANCH 49 52 ATOM 52 C LIG 1 -10.826 0.624 0.762 0.00 0.00 +0.160 C ATOM 53 C LIG 1 -11.984 -0.375 0.860 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -12.294 -0.929 1.914 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -12.575 -0.757 -0.320 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -13.279 -1.477 -0.229 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -12.014 -0.662 -1.566 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -12.404 -1.375 -2.487 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -10.850 0.286 -1.720 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -10.828 1.316 -0.601 0.00 0.00 +0.041 C ENDBRANCH 49 52 ENDBRANCH 43 48 BRANCH 42 61 ATOM 61 O LIG 1 -8.249 -2.363 1.247 0.00 0.00 -0.491 OA BRANCH 61 63 ATOM 62 C LIG 1 -8.355 -4.617 0.434 0.00 0.00 +0.048 C ATOM 63 C LIG 1 -7.905 -3.199 0.133 0.00 0.00 +0.226 C ENDBRANCH 61 63 ENDBRANCH 42 61 ENDBRANCH 36 46 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 13