REMARK Name = BDB031751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.903 2.291 -1.058 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -3.408 1.209 -1.811 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -2.112 0.749 -1.555 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -1.274 1.320 -0.607 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.062 0.561 -0.674 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -0.162 -0.420 -1.575 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 -1.752 2.417 0.133 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -1.386 -0.273 -2.098 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -1.674 -0.916 -2.825 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -3.054 2.884 -0.108 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -6.084 -1.462 0.675 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -5.803 -0.113 0.413 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -6.556 0.571 -0.530 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -6.535 1.982 -1.045 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -5.298 2.818 -1.303 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -7.683 2.030 -2.028 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -8.241 0.764 -2.062 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -9.034 0.535 -2.641 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -8.028 3.011 -2.663 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -6.222 3.144 -0.146 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -7.595 -0.107 -1.183 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -7.902 -1.431 -0.950 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -7.128 -2.114 -0.006 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -5.480 -3.407 1.910 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -5.271 -2.031 1.619 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 0.993 0.828 0.132 0.00 0.00 -0.281 N ATOM 27 H LIG 1 0.920 1.615 0.766 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 2.345 0.425 -0.002 0.00 0.00 +0.148 A ATOM 29 C LIG 1 3.200 0.542 1.095 0.00 0.00 +0.121 A ATOM 30 CL LIG 1 2.643 1.280 2.566 0.00 0.00 -0.076 Cl ATOM 31 C LIG 1 4.516 0.098 0.940 0.00 0.00 +0.145 A ATOM 32 N LIG 1 4.944 -0.404 -0.234 0.00 0.00 -0.215 NA ATOM 33 C LIG 1 4.060 -0.487 -1.243 0.00 0.00 +0.136 A ATOM 34 N LIG 1 2.782 -0.093 -1.164 0.00 0.00 -0.215 NA BRANCH 31 35 ATOM 35 N LIG 1 5.449 0.157 2.002 0.00 0.00 -0.311 N ATOM 36 C LIG 1 6.846 0.285 1.546 0.00 0.00 +0.129 C ATOM 37 C LIG 1 7.781 0.336 2.733 0.00 0.00 +0.185 C ATOM 38 S LIG 1 7.778 -1.256 3.528 0.00 0.00 -0.028 S ATOM 39 O LIG 1 7.817 -1.038 4.962 0.00 0.00 -0.174 OA ATOM 40 O LIG 1 8.783 -2.079 2.882 0.00 0.00 -0.174 OA ATOM 41 C LIG 1 6.186 -1.936 3.124 0.00 0.00 +0.185 C ATOM 42 C LIG 1 5.165 -0.821 3.074 0.00 0.00 +0.129 C ENDBRANCH 31 35 BRANCH 33 43 ATOM 43 C LIG 1 4.525 -1.068 -2.559 0.00 0.00 +0.051 C ATOM 44 C LIG 1 5.652 -0.227 -3.157 0.00 0.00 +0.015 C ATOM 45 C LIG 1 4.956 -2.524 -2.387 0.00 0.00 +0.015 C ENDBRANCH 33 43 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6