REMARK Name = BDB030382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.690 0.335 2.381 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.151 -0.746 3.080 0.00 0.00 +0.164 A ATOM 3 F LIG 1 0.756 -1.172 4.200 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.012 -1.388 2.651 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -1.490 -2.386 3.412 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -1.696 -0.979 1.496 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.150 0.117 0.785 0.00 0.00 +0.061 A ATOM 8 C LIG 1 0.005 0.781 1.241 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.826 0.614 -0.445 0.00 0.00 +0.246 C ATOM 10 N LIG 1 -1.003 1.008 -1.483 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -0.009 0.766 -1.462 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -3.053 0.630 -0.490 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -1.543 1.428 -2.739 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -0.709 2.217 -3.710 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -1.847 2.879 -2.991 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -2.847 -1.636 1.009 0.00 0.00 -0.309 N ATOM 17 H LIG 1 -3.459 -1.021 0.455 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 -3.300 -2.966 1.054 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.662 -3.230 0.823 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -5.489 -2.212 0.533 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -5.192 -4.517 0.880 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -4.349 -5.580 1.181 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -5.111 -7.510 1.275 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -2.994 -5.355 1.419 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -2.477 -4.054 1.357 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 26 ATOM 26 C LIG 1 1.947 1.001 2.902 0.00 0.00 +0.076 C BRANCH 26 30 ATOM 27 C LIG 1 4.053 1.447 -0.247 0.00 0.00 +0.084 A ATOM 28 C LIG 1 3.338 0.862 0.802 0.00 0.00 +0.149 A ATOM 29 F LIG 1 3.101 -0.459 0.766 0.00 0.00 -0.203 F ATOM 30 C LIG 1 2.825 1.633 1.848 0.00 0.00 -0.006 A ATOM 31 C LIG 1 3.110 3.006 1.865 0.00 0.00 +0.007 A ATOM 32 C LIG 1 3.862 3.588 0.839 0.00 0.00 +0.002 A ATOM 33 C LIG 1 4.320 2.813 -0.228 0.00 0.00 +0.027 A BRANCH 27 34 ATOM 34 N LIG 1 4.371 0.665 -1.411 0.00 0.00 -0.204 N ATOM 35 H LIG 1 4.604 -0.297 -1.141 0.00 0.00 +0.175 HD BRANCH 34 36 ATOM 36 S LIG 1 3.112 0.519 -2.532 0.00 0.00 +0.107 S ATOM 37 O LIG 1 1.838 0.536 -1.856 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 3.497 -0.509 -3.462 0.00 0.00 -0.138 OA BRANCH 36 39 ATOM 39 N LIG 1 3.288 1.974 -3.305 0.00 0.00 -0.191 NA ATOM 40 H LIG 1 4.153 2.029 -3.836 0.00 0.00 +0.146 HD ATOM 41 H LIG 1 3.039 2.776 -2.736 0.00 0.00 +0.146 HD ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 9