REMARK Name = BDB030331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.255 -0.301 1.854 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -2.275 -1.227 1.644 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -2.140 -2.475 2.118 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -3.428 -0.888 0.936 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -4.338 -1.853 0.731 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -3.614 0.397 0.400 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.576 1.339 0.615 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.410 0.986 1.324 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.690 2.713 0.048 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -3.335 2.934 -0.971 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -2.070 3.731 0.718 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -1.762 3.647 1.677 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -2.260 4.665 0.376 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -4.790 0.782 -0.281 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -4.640 1.556 -0.943 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -6.138 0.391 -0.197 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -6.995 0.669 -1.277 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -6.515 1.328 -2.344 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -8.335 0.287 -1.283 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -8.846 -0.396 -0.186 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -10.840 -0.977 -0.165 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -8.025 -0.691 0.901 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -6.679 -0.300 0.891 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 0.005 -0.698 2.580 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 2.959 -0.875 0.210 0.00 0.00 +0.175 A ATOM 26 C LIG 1 1.994 -0.356 1.069 0.00 0.00 +0.168 A ATOM 27 F LIG 1 1.931 0.963 1.303 0.00 0.00 -0.202 F ATOM 28 C LIG 1 1.076 -1.221 1.662 0.00 0.00 -0.003 A ATOM 29 C LIG 1 1.168 -2.582 1.352 0.00 0.00 +0.026 A ATOM 30 C LIG 1 2.167 -3.008 0.485 0.00 0.00 +0.113 A ATOM 31 N LIG 1 3.067 -2.182 -0.092 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 3.961 -0.051 -0.369 0.00 0.00 -0.187 N ATOM 33 H LIG 1 3.596 0.882 -0.549 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 5.271 0.163 0.653 0.00 0.00 +0.111 S ATOM 35 O LIG 1 4.920 1.217 1.577 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 5.800 -1.093 1.124 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 6.388 0.828 -0.420 0.00 0.00 -0.171 NA ATOM 38 H LIG 1 7.253 1.008 0.092 0.00 0.00 +0.150 HD BRANCH 37 40 ATOM 39 C LIG 1 7.112 -1.293 -1.599 0.00 0.00 +0.029 C ATOM 40 C LIG 1 6.633 0.134 -1.711 0.00 0.00 +0.039 C ATOM 41 C LIG 1 5.818 0.514 -2.925 0.00 0.00 +0.025 C ATOM 42 C LIG 1 7.242 0.967 -2.821 0.00 0.00 +0.025 C ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 9