REMARK Name = BDB020346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.345 -2.101 -0.427 0.00 0.00 +0.408 C ATOM 2 N LIG 1 -3.112 -1.502 -0.229 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -2.896 -0.342 0.645 0.00 0.00 +0.143 C ATOM 4 C LIG 1 -1.830 0.628 0.080 0.00 0.00 +0.179 C ATOM 5 N LIG 1 -0.667 -0.076 -0.530 0.00 0.00 -0.286 N ATOM 6 C LIG 1 0.062 0.587 -1.504 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -0.193 1.768 -1.775 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -0.618 -1.519 -0.265 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -1.920 -2.191 -0.724 0.00 0.00 +0.130 C ATOM 10 O LIG 1 -4.488 -3.127 -1.087 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.355 1.576 1.203 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -0.653 2.677 0.764 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -0.353 2.682 -0.213 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -1.579 1.375 2.394 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 0.020 3.546 1.695 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 0.596 4.699 0.941 0.00 0.00 +0.007 A ATOM 17 S LIG 1 2.263 4.728 0.544 0.00 0.00 -0.100 S ATOM 18 C LIG 1 2.115 6.238 -0.244 0.00 0.00 +0.045 A ATOM 19 C LIG 1 0.825 6.715 -0.210 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -0.054 5.827 0.475 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 -5.378 -1.407 0.190 0.00 0.00 -0.410 OA BRANCH 21 28 ATOM 22 C LIG 1 -10.513 -3.830 -0.275 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -9.140 -3.232 -0.109 0.00 0.00 -0.046 A ATOM 24 C LIG 1 -8.280 -3.608 0.954 0.00 0.00 -0.026 A ATOM 25 C LIG 1 -8.710 -4.617 1.990 0.00 0.00 +0.045 C ATOM 26 C LIG 1 -7.015 -2.989 1.054 0.00 0.00 +0.086 A ATOM 27 CL LIG 1 -5.949 -3.347 2.377 0.00 0.00 -0.079 Cl ATOM 28 C LIG 1 -6.614 -2.054 0.091 0.00 0.00 +0.152 A ATOM 29 C LIG 1 -7.457 -1.685 -0.952 0.00 0.00 +0.048 A ATOM 30 C LIG 1 -8.713 -2.277 -1.050 0.00 0.00 +0.007 A ENDBRANCH 21 28 ENDBRANCH 1 21 BRANCH 6 31 ATOM 31 C LIG 1 1.250 -0.091 -2.229 0.00 0.00 +0.138 C BRANCH 31 32 ATOM 32 N LIG 1 0.795 -1.282 -2.975 0.00 0.00 -0.320 NA ATOM 33 H LIG 1 0.102 -0.985 -3.665 0.00 0.00 +0.119 HD ATOM 34 H LIG 1 1.578 -1.652 -3.515 0.00 0.00 +0.119 HD ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 2.434 -0.406 -1.302 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 2.991 0.854 -0.625 0.00 0.00 +0.003 C BRANCH 36 37 ATOM 37 C LIG 1 4.166 0.574 0.319 0.00 0.00 +0.015 C BRANCH 37 38 ATOM 38 C LIG 1 5.457 0.190 -0.419 0.00 0.00 +0.084 C BRANCH 38 39 ATOM 39 N LIG 1 6.571 -0.135 0.487 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 6.929 0.990 1.367 0.00 0.00 +0.084 C ATOM 41 C LIG 1 8.340 0.863 1.938 0.00 0.00 +0.015 C ATOM 42 C LIG 1 9.391 0.863 0.829 0.00 0.00 +0.002 C ATOM 43 C LIG 1 8.842 0.313 -0.487 0.00 0.00 +0.015 C ATOM 44 C LIG 1 7.721 -0.694 -0.243 0.00 0.00 +0.084 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 6 31 TORSDOF 12