REMARK Name = BDB041590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.954 1.247 2.773 0.00 0.00 +0.121 A ATOM 2 N LIG 1 1.719 1.340 2.257 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 1.580 1.402 0.913 0.00 0.00 +0.130 A ATOM 4 C LIG 1 2.686 1.386 0.069 0.00 0.00 +0.048 A ATOM 5 C LIG 1 3.995 1.324 0.581 0.00 0.00 -0.030 A ATOM 6 C LIG 1 4.094 1.258 1.978 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.264 1.481 0.421 0.00 0.00 -0.247 N ATOM 8 C LIG 1 -0.144 1.648 -0.913 0.00 0.00 +0.259 C ATOM 9 O LIG 1 0.531 1.791 -1.920 0.00 0.00 -0.269 OA ATOM 10 C LIG 1 -1.575 1.643 -0.831 0.00 0.00 +0.079 A ATOM 11 C LIG 1 -2.015 1.498 0.450 0.00 0.00 -0.010 A ATOM 12 C LIG 1 -3.422 1.493 0.529 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -3.988 1.632 -0.736 0.00 0.00 +0.005 A ATOM 14 S LIG 1 -2.778 1.780 -1.972 0.00 0.00 -0.087 S ATOM 15 C LIG 1 -0.861 1.387 1.373 0.00 0.00 +0.151 C BRANCH 13 16 ATOM 16 C LIG 1 -5.448 1.677 -1.104 0.00 0.00 +0.126 C BRANCH 16 17 ATOM 17 N LIG 1 -6.189 0.515 -0.587 0.00 0.00 -0.297 NA ATOM 18 C LIG 1 -5.748 -0.745 -1.219 0.00 0.00 +0.088 C ATOM 19 C LIG 1 -6.840 -1.835 -1.284 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -6.220 -3.221 -1.445 0.00 0.00 +0.009 C ATOM 21 C LIG 1 -7.740 -1.766 -0.052 0.00 0.00 +0.006 C ATOM 22 C LIG 1 -8.378 -0.380 0.080 0.00 0.00 +0.016 C ATOM 23 C LIG 1 -7.633 0.709 -0.701 0.00 0.00 +0.085 C ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 3 7 BRANCH 5 24 ATOM 24 C LIG 1 5.284 1.312 -0.367 0.00 0.00 +0.049 C ATOM 25 C LIG 1 6.383 2.369 -0.060 0.00 0.00 +0.174 C ATOM 26 O LIG 1 6.552 2.628 -1.482 0.00 0.00 -0.378 OA ATOM 27 C LIG 1 5.221 2.087 -1.714 0.00 0.00 +0.174 C BRANCH 24 28 ATOM 28 C LIG 1 5.910 -0.094 -0.479 0.00 0.00 +0.092 C BRANCH 28 29 ATOM 29 C LIG 1 5.032 -1.094 -1.151 0.00 0.00 +0.134 A ATOM 30 N LIG 1 5.241 -1.633 -2.395 0.00 0.00 -0.320 N ATOM 31 C LIG 1 6.334 -1.384 -3.296 0.00 0.00 +0.151 C ATOM 32 C LIG 1 4.211 -2.496 -2.613 0.00 0.00 +0.224 A ATOM 33 N LIG 1 3.424 -2.512 -1.564 0.00 0.00 -0.138 NA ATOM 34 N LIG 1 3.946 -1.640 -0.641 0.00 0.00 -0.135 NA ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 5 24 BRANCH 1 35 ATOM 35 N LIG 1 3.020 1.168 4.163 0.00 0.00 -0.329 N ATOM 36 H LIG 1 2.047 1.198 4.468 0.00 0.00 +0.147 HD BRANCH 35 38 ATOM 37 C LIG 1 2.938 -1.286 4.472 0.00 0.00 +0.024 C ATOM 38 C LIG 1 3.714 0.002 4.708 0.00 0.00 +0.099 C ENDBRANCH 35 38 ENDBRANCH 1 35 TORSDOF 8