REMARK Name = BDB038958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.429 -3.553 0.548 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.169 -2.196 0.610 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.797 -1.767 0.362 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.631 -0.284 0.150 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.715 0.615 0.273 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.534 1.988 0.062 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.280 2.520 -0.254 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.209 1.624 -0.359 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.138 1.783 -0.647 0.00 0.00 -0.323 N ATOM 10 C LIG 1 -0.734 0.537 -0.554 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.168 -0.386 -0.285 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.093 0.083 0.581 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.367 0.260 -0.156 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.034 -1.256 1.312 0.00 0.00 +0.116 C ATOM 15 O LIG 1 3.624 -4.389 0.153 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -2.195 0.222 -0.726 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.732 -0.529 0.503 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -4.202 -0.921 0.327 0.00 0.00 +0.018 C ATOM 19 C LIG 1 -4.453 -1.752 -0.951 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -5.965 -1.956 -1.138 0.00 0.00 +0.023 C ATOM 21 C LIG 1 -3.883 -0.998 -2.173 0.00 0.00 +0.018 C ATOM 22 C LIG 1 -2.415 -0.604 -2.001 0.00 0.00 +0.012 C BRANCH 19 23 ATOM 23 C LIG 1 -3.853 -3.149 -0.783 0.00 0.00 +0.311 C ATOM 24 O LIG 1 -3.735 -3.760 0.268 0.00 0.00 -0.250 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.496 -3.736 -1.940 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.130 -4.602 -1.660 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 10 16 BRANCH 1 28 ATOM 27 C LIG 1 5.992 -5.259 0.916 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.685 -3.866 0.972 0.00 0.00 -0.454 OA ENDBRANCH 1 28 BRANCH 9 29 ATOM 29 C LIG 1 -0.757 3.075 -0.944 0.00 0.00 +0.107 C ATOM 30 C LIG 1 -1.474 3.104 -2.297 0.00 0.00 +0.033 C BRANCH 29 31 ATOM 31 C LIG 1 -1.641 3.580 0.202 0.00 0.00 +0.168 C BRANCH 31 32 ATOM 32 N LIG 1 -0.859 3.937 1.374 0.00 0.00 -0.268 N ATOM 33 N LIG 1 -0.196 5.111 1.392 0.00 0.00 -0.178 NA ATOM 34 C LIG 1 0.420 5.098 2.580 0.00 0.00 +0.154 A ATOM 35 C LIG 1 0.148 3.928 3.310 0.00 0.00 +0.078 A ATOM 36 CL LIG 1 0.741 3.534 4.842 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 -0.690 3.195 2.506 0.00 0.00 +0.128 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 9 29 TORSDOF 7