REMARK Name = BDB030106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.488 1.178 -1.086 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -1.607 1.612 -0.155 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -2.842 0.659 -1.591 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -2.783 -0.086 -2.291 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -3.873 0.685 -0.669 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -3.788 1.334 0.372 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -5.095 -0.108 -0.968 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -5.231 -0.875 -2.124 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -4.236 -0.926 -3.024 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -6.400 -1.598 -2.354 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -6.570 -2.546 -3.783 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -7.444 -1.560 -1.431 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -7.333 -0.795 -0.262 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -6.150 -0.074 -0.039 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 -8.443 -0.770 0.678 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -9.610 -1.472 0.472 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 -10.371 -1.211 1.511 0.00 0.00 +0.199 A ATOM 18 N LIG 1 -9.745 -0.369 2.381 0.00 0.00 -0.339 N ATOM 19 C LIG 1 -10.294 0.117 3.620 0.00 0.00 +0.150 C ATOM 20 C LIG 1 -8.511 -0.076 1.869 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.291 -0.043 -0.982 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.201 -0.403 0.415 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.598 -1.016 -2.010 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 1.157 0.898 -1.454 0.00 0.00 +0.190 C BRANCH 24 28 ATOM 25 C LIG 1 5.286 0.064 -0.660 0.00 0.00 +0.077 C ATOM 26 C LIG 1 4.579 1.296 -1.254 0.00 0.00 +0.023 C ATOM 27 C LIG 1 3.542 0.869 -2.288 0.00 0.00 +0.007 C ATOM 28 C LIG 1 2.408 0.028 -1.663 0.00 0.00 +0.012 C ATOM 29 C LIG 1 2.850 -0.664 -0.359 0.00 0.00 +0.007 C ATOM 30 C LIG 1 4.312 -1.105 -0.396 0.00 0.00 +0.023 C BRANCH 25 34 ATOM 31 C LIG 1 8.607 1.452 1.608 0.00 0.00 +0.133 C ATOM 32 N LIG 1 8.176 0.061 1.646 0.00 0.00 -0.292 N ATOM 33 C LIG 1 7.255 -0.406 0.712 0.00 0.00 +0.304 C ATOM 34 N LIG 1 6.124 0.389 0.509 0.00 0.00 -0.286 N ATOM 35 C LIG 1 5.492 1.070 1.636 0.00 0.00 +0.134 C ATOM 36 O LIG 1 7.433 -1.459 0.100 0.00 0.00 -0.252 OA ATOM 37 C LIG 1 9.193 -0.882 2.073 0.00 0.00 +0.133 C ENDBRANCH 25 34 ENDBRANCH 24 28 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7