REMARK Name = BDB019145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.261 -1.637 -0.338 0.00 0.00 +0.097 A ATOM 2 C LIG 1 -0.555 -0.524 -0.235 0.00 0.00 +0.086 A ATOM 3 N LIG 1 -1.838 -1.011 -0.393 0.00 0.00 -0.270 N ATOM 4 C LIG 1 -2.992 -0.203 -0.306 0.00 0.00 +0.202 A ATOM 5 N LIG 1 -2.857 1.074 -0.062 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -1.580 1.582 0.054 0.00 0.00 +0.125 A ATOM 7 C LIG 1 -1.730 -2.360 -0.612 0.00 0.00 +0.207 A ATOM 8 C LIG 1 -0.430 0.878 -0.023 0.00 0.00 +0.026 A ATOM 9 N LIG 1 -0.478 -2.763 -0.614 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 4.481 -1.628 0.001 0.00 0.00 +0.121 A ATOM 11 C LIG 1 3.707 -1.258 1.097 0.00 0.00 +0.046 A ATOM 12 C LIG 1 2.316 -1.276 0.994 0.00 0.00 +0.013 A ATOM 13 C LIG 1 1.702 -1.665 -0.205 0.00 0.00 +0.003 A ATOM 14 C LIG 1 2.492 -2.089 -1.281 0.00 0.00 +0.013 A ATOM 15 C LIG 1 3.884 -2.070 -1.178 0.00 0.00 +0.046 A BRANCH 10 16 ATOM 16 O LIG 1 5.844 -1.615 0.098 0.00 0.00 -0.489 OA BRANCH 16 18 ATOM 17 C LIG 1 7.015 0.283 1.003 0.00 0.00 +0.051 C ATOM 18 C LIG 1 6.377 -0.321 -0.243 0.00 0.00 +0.167 C ATOM 19 C LIG 1 7.423 -0.527 -1.335 0.00 0.00 +0.051 C ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 13 BRANCH 8 20 ATOM 20 C LIG 1 0.843 1.622 0.059 0.00 0.00 -0.014 A ATOM 21 C LIG 1 1.676 1.705 -1.067 0.00 0.00 +0.010 A ATOM 22 C LIG 1 2.910 2.350 -0.991 0.00 0.00 +0.027 A ATOM 23 C LIG 1 3.307 2.929 0.217 0.00 0.00 +0.088 A ATOM 24 C LIG 1 2.490 2.858 1.348 0.00 0.00 +0.027 A ATOM 25 C LIG 1 1.255 2.210 1.265 0.00 0.00 +0.010 A BRANCH 23 26 ATOM 26 S LIG 1 4.899 3.709 0.332 0.00 0.00 -0.006 S ATOM 27 O LIG 1 5.316 3.646 1.720 0.00 0.00 -0.170 OA ATOM 28 O LIG 1 5.736 3.157 -0.717 0.00 0.00 -0.170 OA ATOM 29 C LIG 1 4.553 5.401 -0.068 0.00 0.00 +0.200 C ENDBRANCH 23 26 ENDBRANCH 8 20 BRANCH 4 30 ATOM 30 N LIG 1 -4.231 -0.786 -0.469 0.00 0.00 -0.310 N ATOM 31 H LIG 1 -4.276 -1.626 -1.034 0.00 0.00 +0.149 HD BRANCH 30 32 ATOM 32 C LIG 1 -5.430 0.028 -0.574 0.00 0.00 +0.143 C BRANCH 32 33 ATOM 33 C LIG 1 -6.642 -0.857 -0.525 0.00 0.00 +0.012 A ATOM 34 C LIG 1 -7.004 -1.561 0.621 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -6.330 -1.653 1.939 0.00 0.00 +0.080 C ATOM 36 C LIG 1 -7.441 -2.332 2.740 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -8.322 -3.028 1.827 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 -8.117 -2.392 0.630 0.00 0.00 +0.124 A ATOM 39 C LIG 1 -8.916 -2.566 -0.481 0.00 0.00 +0.049 A ATOM 40 C LIG 1 -8.581 -1.862 -1.638 0.00 0.00 +0.042 A ATOM 41 C LIG 1 -7.459 -1.022 -1.651 0.00 0.00 +0.129 A ATOM 42 F LIG 1 -7.161 -0.376 -2.788 0.00 0.00 -0.205 F ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 4 30 TORSDOF 8