REMARK Name = BDB030360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.716 0.212 -1.854 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.048 -0.742 -2.623 0.00 0.00 +0.164 A ATOM 3 F LIG 1 0.630 -1.220 -3.734 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.215 -1.216 -2.265 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -1.757 -2.176 -3.030 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -1.881 -0.745 -1.122 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.214 0.240 -0.351 0.00 0.00 +0.061 A ATOM 8 C LIG 1 0.069 0.705 -0.711 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.866 0.780 0.879 0.00 0.00 +0.246 C ATOM 10 N LIG 1 -1.640 2.113 1.162 0.00 0.00 -0.303 N ATOM 11 H LIG 1 -1.172 2.706 0.486 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 -2.584 0.057 1.563 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -2.260 2.756 2.288 0.00 0.00 +0.148 C ATOM 14 C LIG 1 -2.425 4.238 2.356 0.00 0.00 +0.269 C ATOM 15 F LIG 1 -2.229 4.909 3.539 0.00 0.00 -0.204 F ATOM 16 F LIG 1 -1.931 5.027 1.341 0.00 0.00 -0.204 F ATOM 17 C LIG 1 -3.624 3.399 2.145 0.00 0.00 +0.105 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 18 ATOM 18 N LIG 1 -3.184 -1.157 -0.762 0.00 0.00 -0.309 N ATOM 19 H LIG 1 -3.355 -1.105 0.252 0.00 0.00 +0.152 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.285 -1.662 -1.478 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -5.259 -2.407 -0.790 0.00 0.00 +0.145 A ATOM 22 F LIG 1 -5.131 -2.593 0.535 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -6.364 -2.962 -1.433 0.00 0.00 +0.054 A ATOM 24 C LIG 1 -6.510 -2.776 -2.804 0.00 0.00 +0.016 A ATOM 25 I LIG 1 -8.146 -3.592 -3.791 0.00 0.00 -0.044 I ATOM 26 C LIG 1 -5.565 -2.040 -3.518 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -4.460 -1.489 -2.855 0.00 0.00 +0.027 A ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 1 28 ATOM 28 C LIG 1 2.079 0.707 -2.281 0.00 0.00 +0.076 C BRANCH 28 32 ATOM 29 C LIG 1 4.480 -0.418 0.434 0.00 0.00 +0.175 A ATOM 30 C LIG 1 3.516 -0.469 -0.567 0.00 0.00 +0.168 A ATOM 31 F LIG 1 2.971 -1.644 -0.918 0.00 0.00 -0.202 F ATOM 32 C LIG 1 3.125 0.713 -1.195 0.00 0.00 -0.003 A ATOM 33 C LIG 1 3.749 1.902 -0.796 0.00 0.00 +0.026 A ATOM 34 C LIG 1 4.710 1.854 0.208 0.00 0.00 +0.113 A ATOM 35 N LIG 1 5.087 0.719 0.840 0.00 0.00 -0.236 NA BRANCH 29 36 ATOM 36 N LIG 1 4.850 -1.599 1.138 0.00 0.00 -0.187 N ATOM 37 H LIG 1 4.481 -2.435 0.683 0.00 0.00 +0.176 HD BRANCH 36 38 ATOM 38 S LIG 1 4.308 -1.619 2.726 0.00 0.00 +0.110 S ATOM 39 O LIG 1 4.554 -2.949 3.231 0.00 0.00 -0.138 OA ATOM 40 O LIG 1 2.996 -1.019 2.769 0.00 0.00 -0.138 OA BRANCH 38 42 ATOM 41 C LIG 1 6.784 -1.006 3.530 0.00 0.00 +0.129 C ATOM 42 N LIG 1 5.393 -0.557 3.432 0.00 0.00 -0.180 NA ATOM 43 H LIG 1 5.293 0.352 2.971 0.00 0.00 +0.149 HD ENDBRANCH 38 42 ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 9