REMARK Name = BDB038834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.176 0.075 0.722 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -2.012 -1.041 0.879 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -3.356 -0.926 0.467 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -3.876 0.258 -0.089 0.00 0.00 -0.032 A ATOM 5 C LIG 1 -3.002 1.354 -0.210 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -1.671 1.269 0.205 0.00 0.00 +0.046 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.538 -2.306 1.473 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -1.355 -3.479 0.680 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -0.916 -4.624 1.377 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -0.731 -5.774 0.714 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.659 -4.638 2.748 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -0.836 -3.486 3.495 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -1.277 -2.329 2.861 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -1.632 -3.484 -0.906 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -0.996 -4.550 -1.837 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -2.331 -5.312 -1.819 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -3.014 -4.003 -1.393 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 2 7 BRANCH 4 18 ATOM 18 C LIG 1 -5.332 0.370 -0.582 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -5.318 0.354 -2.127 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -6.233 -0.816 -0.150 0.00 0.00 +0.025 C BRANCH 18 21 ATOM 21 C LIG 1 -6.011 1.639 0.013 0.00 0.00 +0.243 C ATOM 22 N LIG 1 -6.065 2.772 -0.813 0.00 0.00 -0.175 N ATOM 23 H LIG 1 -5.711 2.766 -1.761 0.00 0.00 +0.178 HD ATOM 24 O LIG 1 -6.470 1.643 1.149 0.00 0.00 -0.273 OA BRANCH 22 25 ATOM 25 S LIG 1 -6.527 4.293 -0.388 0.00 0.00 +0.113 S ATOM 26 O LIG 1 -5.809 5.154 -1.304 0.00 0.00 -0.138 OA ATOM 27 O LIG 1 -6.468 4.506 1.035 0.00 0.00 -0.138 OA BRANCH 25 28 ATOM 28 N LIG 1 -8.151 4.272 -0.884 0.00 0.00 -0.170 NA ATOM 29 C LIG 1 -8.704 5.633 -1.088 0.00 0.00 +0.132 C ATOM 30 C LIG 1 -9.052 3.459 -0.030 0.00 0.00 +0.132 C ENDBRANCH 25 28 ENDBRANCH 22 25 ENDBRANCH 18 21 ENDBRANCH 4 18 BRANCH 1 31 ATOM 31 O LIG 1 0.131 0.060 1.139 0.00 0.00 -0.488 OA BRANCH 31 34 ATOM 32 C LIG 1 3.010 0.820 0.573 0.00 0.00 +0.077 C ATOM 33 C LIG 1 1.875 0.629 -0.443 0.00 0.00 +0.066 C ATOM 34 C LIG 1 1.001 -0.482 0.134 0.00 0.00 +0.175 C ATOM 35 C LIG 1 2.027 -1.392 0.803 0.00 0.00 +0.046 C ATOM 36 C LIG 1 2.991 -0.421 1.476 0.00 0.00 +0.026 C BRANCH 32 38 ATOM 37 C LIG 1 5.374 1.550 0.572 0.00 0.00 +0.230 C ATOM 38 N LIG 1 4.293 0.985 -0.093 0.00 0.00 -0.311 N ATOM 39 H LIG 1 4.491 0.404 -0.897 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 5.266 2.051 1.687 0.00 0.00 -0.274 OA BRANCH 37 43 ATOM 41 C LIG 1 7.839 3.598 0.241 0.00 0.00 +0.105 C ATOM 42 N LIG 1 7.806 2.159 0.441 0.00 0.00 -0.294 NA ATOM 43 C LIG 1 6.678 1.506 -0.253 0.00 0.00 +0.143 C ATOM 44 C LIG 1 7.156 0.062 -0.498 0.00 0.00 +0.036 C ATOM 45 C LIG 1 8.607 0.015 0.016 0.00 0.00 -0.020 C ATOM 46 C LIG 1 8.643 -0.540 1.453 0.00 0.00 +0.012 C ATOM 47 C LIG 1 9.505 -0.844 -0.876 0.00 0.00 +0.012 C ATOM 48 C LIG 1 9.018 1.489 -0.023 0.00 0.00 +0.091 C ENDBRANCH 37 43 ENDBRANCH 32 38 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 10