REMARK Name = BDB035555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.666 2.294 -0.940 0.00 0.00 +0.123 A ATOM 2 C LIG 1 -3.709 1.456 -0.548 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -3.480 0.143 -0.093 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -2.127 -0.277 -0.061 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.049 0.539 -0.441 0.00 0.00 +0.041 A ATOM 6 C LIG 1 -1.349 1.828 -0.884 0.00 0.00 +0.069 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 0.286 0.054 -0.368 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.448 0.755 -0.709 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.609 1.884 -1.133 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.580 -0.149 -0.466 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.929 0.088 -0.650 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.828 -0.946 -0.348 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.333 -2.177 0.146 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.954 -2.402 0.328 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.089 -1.359 0.011 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.598 -1.291 0.102 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 2.431 -3.710 0.859 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.834 -3.570 2.073 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.394 -4.659 1.018 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.493 -4.260 0.040 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.315 -0.724 -0.514 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.835 0.047 0.612 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.698 -0.487 1.469 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.223 0.501 0.404 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.235 1.758 -0.510 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.033 2.633 0.743 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.563 1.457 1.587 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.233 -0.601 0.159 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 5 7 BRANCH 3 29 ATOM 29 C LIG 1 -4.659 -0.863 0.366 0.00 0.00 +0.060 C ATOM 30 C LIG 1 -6.159 -0.458 0.179 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -6.120 -1.147 -1.204 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -4.979 -2.025 -0.642 0.00 0.00 +0.051 C BRANCH 29 33 ATOM 33 C LIG 1 -4.359 -1.390 1.824 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -4.513 -0.715 3.003 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -5.007 0.621 3.193 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -4.075 -1.557 3.978 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -3.663 -2.679 3.435 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -3.835 -2.573 2.076 0.00 0.00 -0.134 NA ENDBRANCH 29 33 BRANCH 31 39 ATOM 39 O LIG 1 -7.337 -1.821 -1.582 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 -7.277 -2.573 -2.787 0.00 0.00 +0.194 C ENDBRANCH 31 39 ENDBRANCH 3 29 BRANCH 1 41 ATOM 41 O LIG 1 -2.795 3.571 -1.412 0.00 0.00 -0.488 OA BRANCH 41 42 ATOM 42 C LIG 1 -4.072 4.208 -1.385 0.00 0.00 +0.256 C BRANCH 42 44 ATOM 43 C LIG 1 -6.130 3.472 -2.641 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -4.851 3.871 -2.623 0.00 0.00 +0.006 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 11