REMARK Name = BDB038818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.545 0.334 0.559 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.724 -0.304 -0.391 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -2.334 -0.085 -0.451 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.770 0.817 0.465 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -2.561 1.476 1.404 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.932 1.226 1.459 0.00 0.00 +0.008 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.526 -0.764 -1.482 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -1.097 -2.113 -1.340 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -0.261 -2.623 -2.355 0.00 0.00 +0.127 A ATOM 10 F LIG 1 0.234 -3.867 -2.247 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.109 -1.881 -3.475 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -0.337 -0.576 -3.613 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -1.146 -0.022 -2.623 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -1.435 -2.952 -0.115 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -1.725 -4.434 -0.230 0.00 0.00 +0.009 C ATOM 16 C LIG 1 -2.838 -3.486 0.085 0.00 0.00 +0.009 C ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 18 ATOM 17 C LIG 1 -6.627 -0.830 -0.463 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -6.067 0.111 0.627 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -6.414 -0.521 1.994 0.00 0.00 +0.025 C BRANCH 18 20 ATOM 20 C LIG 1 -6.820 1.454 0.466 0.00 0.00 +0.242 C ATOM 21 N LIG 1 -6.447 2.222 -0.653 0.00 0.00 -0.189 N ATOM 22 H LIG 1 -5.671 1.940 -1.247 0.00 0.00 +0.176 HD ATOM 23 O LIG 1 -7.667 1.845 1.259 0.00 0.00 -0.273 OA BRANCH 21 24 ATOM 24 S LIG 1 -7.249 3.562 -1.202 0.00 0.00 +0.042 S ATOM 25 O LIG 1 -6.495 3.998 -2.360 0.00 0.00 -0.155 OA ATOM 26 O LIG 1 -8.658 3.258 -1.310 0.00 0.00 -0.155 OA ATOM 27 C LIG 1 -6.986 4.755 0.097 0.00 0.00 +0.218 C ENDBRANCH 21 24 ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 4 28 ATOM 28 O LIG 1 -0.440 1.148 0.398 0.00 0.00 -0.488 OA BRANCH 28 29 ATOM 29 C LIG 1 0.353 0.348 1.291 0.00 0.00 +0.175 C ATOM 30 C LIG 1 1.561 -0.178 0.519 0.00 0.00 +0.066 C ATOM 31 C LIG 1 2.534 0.997 0.556 0.00 0.00 +0.077 C ATOM 32 C LIG 1 2.414 1.488 1.994 0.00 0.00 +0.026 C ATOM 33 C LIG 1 0.948 1.262 2.373 0.00 0.00 +0.046 C BRANCH 31 34 ATOM 34 N LIG 1 3.886 0.612 0.207 0.00 0.00 -0.310 N ATOM 35 H LIG 1 4.464 0.167 0.916 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 4.267 0.452 -1.117 0.00 0.00 +0.252 C ATOM 37 O LIG 1 3.522 0.727 -2.056 0.00 0.00 -0.272 OA BRANCH 36 38 ATOM 38 C LIG 1 5.680 -0.113 -1.325 0.00 0.00 +0.200 C ATOM 39 C LIG 1 6.757 0.736 -0.646 0.00 0.00 +0.073 C ATOM 40 C LIG 1 7.480 -0.256 0.243 0.00 0.00 +0.023 C ATOM 41 C LIG 1 8.844 -0.838 -0.225 0.00 0.00 +0.022 C ATOM 42 C LIG 1 9.512 0.195 0.712 0.00 0.00 +0.004 C ATOM 43 C LIG 1 8.201 0.209 1.531 0.00 0.00 +0.022 C ATOM 44 N LIG 1 6.552 -1.347 0.559 0.00 0.00 -0.307 NA ATOM 45 H LIG 1 6.983 -2.237 0.815 0.00 0.00 +0.123 HD ATOM 46 C LIG 1 5.792 -1.509 -0.696 0.00 0.00 +0.131 C ATOM 47 F LIG 1 6.005 -0.222 -2.652 0.00 0.00 -0.231 F ENDBRANCH 36 38 ENDBRANCH 31 34 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 9