REMARK Name = BDB030459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.749 0.916 1.245 0.00 0.00 +0.077 A ATOM 2 C LIG 1 -3.071 -0.398 1.330 0.00 0.00 +0.118 A ATOM 3 N LIG 1 -2.026 -1.315 1.519 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -2.352 -2.725 1.718 0.00 0.00 +0.154 C ATOM 5 C LIG 1 -0.677 -0.957 1.559 0.00 0.00 +0.256 A ATOM 6 O LIG 1 0.242 -1.764 1.679 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -0.365 0.503 1.468 0.00 0.00 +0.022 A ATOM 8 C LIG 1 -1.382 1.369 1.348 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 9 N LIG 1 -3.693 2.680 -0.076 0.00 0.00 -0.191 N ATOM 10 H LIG 1 -2.802 2.750 -0.551 0.00 0.00 +0.183 HD ATOM 11 C LIG 1 -3.851 1.905 1.050 0.00 0.00 +0.270 C ATOM 12 O LIG 1 -4.797 1.954 1.830 0.00 0.00 -0.268 OA BRANCH 9 14 ATOM 13 C LIG 1 -5.634 3.574 -0.938 0.00 0.00 +0.226 C ATOM 14 O LIG 1 -4.495 3.844 -0.124 0.00 0.00 -0.283 OA ENDBRANCH 9 14 ENDBRANCH 1 11 BRANCH 2 15 ATOM 15 N LIG 1 -4.395 -0.843 1.259 0.00 0.00 -0.298 N ATOM 16 H LIG 1 -5.030 -0.178 1.728 0.00 0.00 +0.154 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.021 -1.196 0.025 0.00 0.00 +0.068 A ATOM 18 C LIG 1 -6.424 -1.257 -0.031 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -7.140 -0.912 1.051 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -7.103 -1.647 -1.182 0.00 0.00 +0.054 A ATOM 21 C LIG 1 -6.370 -2.009 -2.307 0.00 0.00 +0.016 A ATOM 22 I LIG 1 -7.356 -2.594 -4.039 0.00 0.00 -0.044 I ATOM 23 C LIG 1 -4.975 -1.987 -2.276 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -4.305 -1.592 -1.112 0.00 0.00 +0.027 A ENDBRANCH 15 17 ENDBRANCH 2 15 BRANCH 7 25 ATOM 25 C LIG 1 1.076 0.920 1.599 0.00 0.00 +0.078 C BRANCH 25 26 ATOM 26 C LIG 1 1.861 0.778 0.317 0.00 0.00 -0.006 A ATOM 27 C LIG 1 2.836 -0.217 0.183 0.00 0.00 +0.149 A ATOM 28 F LIG 1 3.103 -1.031 1.218 0.00 0.00 -0.203 F ATOM 29 C LIG 1 3.570 -0.374 -0.999 0.00 0.00 +0.083 A ATOM 30 C LIG 1 3.300 0.461 -2.081 0.00 0.00 +0.027 A ATOM 31 C LIG 1 2.341 1.470 -1.962 0.00 0.00 +0.002 A ATOM 32 C LIG 1 1.629 1.631 -0.771 0.00 0.00 +0.007 A BRANCH 29 33 ATOM 33 N LIG 1 4.521 -1.438 -1.079 0.00 0.00 -0.217 N ATOM 34 H LIG 1 4.451 -2.134 -0.334 0.00 0.00 +0.173 HD BRANCH 33 35 ATOM 35 S LIG 1 6.119 -1.170 -1.540 0.00 0.00 +0.049 S ATOM 36 O LIG 1 6.151 -0.299 -2.695 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 6.706 -2.494 -1.602 0.00 0.00 -0.155 OA BRANCH 35 38 ATOM 38 C LIG 1 7.064 -0.314 -0.247 0.00 0.00 +0.104 C ATOM 39 C LIG 1 6.434 0.906 0.365 0.00 0.00 +0.033 C ATOM 40 C LIG 1 6.517 -0.380 1.152 0.00 0.00 +0.033 C ATOM 41 C LIG 1 8.527 -0.356 -0.516 0.00 0.00 +0.037 C ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 25 26 ENDBRANCH 7 25 TORSDOF 9