REMARK Name = BDB033132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.642 -0.382 0.692 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.892 -0.511 -0.536 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.634 -0.835 0.297 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.126 -2.087 -0.146 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.980 -1.764 -1.375 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.909 -0.639 -1.175 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.183 0.558 -0.723 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.333 0.332 0.531 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.623 -1.079 1.450 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.981 0.901 2.291 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.184 0.850 1.149 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.892 1.971 0.449 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.329 3.137 0.947 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.039 3.300 2.067 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.358 2.161 2.713 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.359 -0.159 3.070 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.175 -1.105 1.679 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.022 -1.208 2.472 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.519 -2.478 2.791 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.123 -3.628 2.284 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.257 -3.510 1.492 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.854 -4.614 1.026 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.800 -2.266 1.202 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.086 0.634 0.149 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.886 0.171 1.463 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -7.331 0.729 2.463 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.942 1.833 0.002 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.696 1.907 -1.325 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.160 3.127 0.240 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -6.786 -0.689 -1.974 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -6.178 0.261 -0.951 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.044 -1.015 -0.312 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.230 -0.017 -0.292 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.199 -0.542 0.637 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 6.482 0.060 0.492 0.00 0.00 +0.180 C ATOM 36 C LIG 1 7.139 -0.355 -0.837 0.00 0.00 +0.102 C ATOM 37 C LIG 1 6.081 -0.635 -1.912 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.837 0.219 -1.688 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 8.044 0.731 -1.282 0.00 0.00 -0.189 NA ATOM 40 H LIG 1 7.594 1.577 -1.636 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 9.398 0.349 -2.196 0.00 0.00 +0.032 S ATOM 42 O LIG 1 9.228 -0.979 -2.741 0.00 0.00 -0.158 OA ATOM 43 O LIG 1 9.592 1.491 -3.064 0.00 0.00 -0.158 OA BRANCH 41 44 ATOM 44 C LIG 1 10.733 0.336 -0.980 0.00 0.00 +0.142 C ATOM 45 C LIG 1 10.580 -0.799 0.025 0.00 0.00 +0.033 C ATOM 46 C LIG 1 10.862 1.681 -0.274 0.00 0.00 +0.033 C ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11