REMARK Name = BDB013100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.457 0.629 -0.839 0.00 0.00 +0.046 A ATOM 2 C LIG 1 1.183 -0.460 -1.397 0.00 0.00 +0.173 A ATOM 3 N LIG 1 2.359 -0.166 -2.043 0.00 0.00 -0.253 N ATOM 4 C LIG 1 2.802 -1.352 -2.550 0.00 0.00 +0.232 A ATOM 5 N LIG 1 2.004 -2.325 -2.172 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 2.880 1.127 -2.131 0.00 0.00 +0.203 A ATOM 7 N LIG 1 2.192 2.131 -1.657 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 0.981 -1.762 -1.441 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 0.995 1.855 -1.027 0.00 0.00 +0.126 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -3.076 -0.419 0.043 0.00 0.00 +0.139 A ATOM 11 C LIG 1 -1.864 -0.300 -0.638 0.00 0.00 +0.057 A ATOM 12 C LIG 1 -0.834 0.501 -0.130 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.081 1.143 1.084 0.00 0.00 +0.119 A ATOM 14 N LIG 1 -2.243 1.058 1.774 0.00 0.00 -0.259 NA ATOM 15 C LIG 1 -3.210 0.276 1.237 0.00 0.00 +0.156 A BRANCH 10 16 ATOM 16 O LIG 1 -4.009 -1.216 -0.554 0.00 0.00 -0.490 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.276 -1.331 0.096 0.00 0.00 +0.230 C BRANCH 17 18 ATOM 18 C LIG 1 -6.149 -2.251 -0.752 0.00 0.00 +0.063 C BRANCH 18 19 ATOM 19 C LIG 1 -7.614 -2.280 -0.340 0.00 0.00 +0.169 C BRANCH 19 21 ATOM 20 C LIG 1 -8.028 -1.596 2.353 0.00 0.00 +0.194 C ATOM 21 S LIG 1 -7.941 -2.998 1.264 0.00 0.00 -0.034 S ATOM 22 O LIG 1 -6.801 -3.798 1.665 0.00 0.00 -0.175 OA ATOM 23 O LIG 1 -9.270 -3.576 1.218 0.00 0.00 -0.175 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 1 12 BRANCH 6 24 ATOM 24 N LIG 1 4.098 1.371 -2.729 0.00 0.00 -0.310 N ATOM 25 H LIG 1 4.194 2.384 -2.808 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 5.337 0.835 -2.170 0.00 0.00 +0.140 C BRANCH 26 27 ATOM 27 C LIG 1 5.749 1.592 -0.936 0.00 0.00 -0.024 A ATOM 28 C LIG 1 5.462 1.142 0.350 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.713 -0.051 0.815 0.00 0.00 +0.080 C ATOM 30 C LIG 1 5.098 -0.030 2.293 0.00 0.00 +0.234 C ATOM 31 O LIG 1 5.468 1.317 2.659 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 5.830 1.887 1.465 0.00 0.00 +0.124 A ATOM 33 C LIG 1 6.482 3.097 1.361 0.00 0.00 +0.046 A ATOM 34 C LIG 1 6.786 3.566 0.085 0.00 0.00 +0.004 A ATOM 35 C LIG 1 6.424 2.823 -1.051 0.00 0.00 +0.005 A ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 9