REMARK Name = BDB033269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.766 1.059 -0.359 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 0.908 2.175 -0.795 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.460 2.076 -2.256 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.243 0.738 -2.487 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.700 0.664 -1.982 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.106 0.300 -3.304 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -0.834 0.570 -3.900 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.645 -0.434 -2.051 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.099 -0.230 -0.602 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.014 -0.701 -3.698 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.125 -1.036 -2.930 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.915 -2.070 -3.391 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.700 -2.715 -4.551 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.634 -2.294 -5.244 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.785 -1.321 -4.878 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.440 -0.448 -1.739 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.142 0.742 -1.757 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.231 1.436 -0.537 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.864 2.680 -0.460 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -6.482 3.188 -1.592 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -7.116 4.366 -1.524 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.450 2.498 -2.798 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.774 1.277 -2.887 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -4.497 0.962 0.643 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -5.068 0.047 1.540 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -3.365 1.433 0.771 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -4.187 -0.409 2.644 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -4.660 0.105 4.005 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -3.996 -1.928 2.641 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -6.471 -0.446 1.540 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -6.817 -1.341 0.352 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -7.508 0.656 1.746 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 3.121 1.147 -0.934 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 6.742 -0.056 1.115 0.00 0.00 +0.103 C ATOM 35 C LIG 1 6.489 -0.337 -0.374 0.00 0.00 +0.180 C ATOM 36 O LIG 1 5.439 0.484 -0.893 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 4.181 0.264 -0.233 0.00 0.00 +0.132 C ATOM 38 C LIG 1 4.315 0.609 1.254 0.00 0.00 +0.034 C ATOM 39 C LIG 1 5.434 -0.201 1.900 0.00 0.00 +0.025 C BRANCH 34 40 ATOM 40 N LIG 1 7.734 -0.983 1.716 0.00 0.00 -0.175 NA ATOM 41 H LIG 1 7.451 -1.962 1.655 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 9.300 -0.865 1.147 0.00 0.00 +0.095 S ATOM 43 O LIG 1 9.398 -1.710 -0.015 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 9.718 0.512 1.152 0.00 0.00 -0.141 OA BRANCH 42 45 ATOM 45 N LIG 1 10.072 -1.662 2.398 0.00 0.00 -0.180 NA ATOM 46 H LIG 1 11.003 -1.930 2.075 0.00 0.00 +0.149 HD BRANCH 45 48 ATOM 47 C LIG 1 10.635 -1.912 4.751 0.00 0.00 +0.022 C ATOM 48 C LIG 1 10.117 -0.954 3.693 0.00 0.00 +0.103 C ENDBRANCH 45 48 ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 12