REMARK Name = BDB051514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.170 2.194 -0.892 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.189 1.243 -0.977 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.882 -0.091 -0.702 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.608 -0.489 -0.309 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.402 0.475 -0.181 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.660 -0.011 0.230 0.00 0.00 +0.134 A ATOM 7 N LIG 1 1.871 -1.317 0.468 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.831 -2.138 0.307 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.402 -1.785 -0.069 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.107 1.826 -0.478 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.359 3.808 -2.518 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.408 3.525 -1.119 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.731 0.912 0.403 0.00 0.00 -0.299 N ATOM 14 H LIG 1 2.429 1.640 1.041 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 4.111 0.635 0.534 0.00 0.00 +0.036 A ATOM 16 C LIG 1 4.944 1.584 1.147 0.00 0.00 +0.069 A ATOM 17 C LIG 1 6.328 1.375 1.248 0.00 0.00 +0.128 A ATOM 18 C LIG 1 6.925 0.217 0.730 0.00 0.00 +0.049 A ATOM 19 C LIG 1 6.095 -0.696 0.062 0.00 0.00 +0.016 A ATOM 20 C LIG 1 4.715 -0.483 -0.044 0.00 0.00 +0.024 A BRANCH 18 21 ATOM 21 C LIG 1 8.362 -0.091 0.811 0.00 0.00 +0.113 A ATOM 22 S LIG 1 9.246 0.131 2.273 0.00 0.00 -0.067 S ATOM 23 C LIG 1 10.659 -0.508 1.530 0.00 0.00 +0.040 A ATOM 24 C LIG 1 10.352 -0.879 0.221 0.00 0.00 +0.079 A ATOM 25 C LIG 1 11.363 -1.452 -0.577 0.00 0.00 +0.029 A ATOM 26 C LIG 1 12.646 -1.634 -0.050 0.00 0.00 +0.002 A ATOM 27 C LIG 1 12.931 -1.250 1.257 0.00 0.00 +0.001 A ATOM 28 C LIG 1 11.946 -0.679 2.067 0.00 0.00 +0.017 A ATOM 29 N LIG 1 9.043 -0.655 -0.168 0.00 0.00 -0.239 NA ENDBRANCH 18 21 BRANCH 17 30 ATOM 30 O LIG 1 7.098 2.341 1.840 0.00 0.00 -0.506 OA ATOM 31 H LIG 1 6.536 3.080 2.125 0.00 0.00 +0.292 HD ENDBRANCH 17 30 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 32 ATOM 32 O LIG 1 -3.423 1.690 -1.368 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.544 0.904 -0.951 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -5.810 1.690 -1.267 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -7.086 1.187 -0.581 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -7.643 -0.068 -1.110 0.00 0.00 -0.300 NA ATOM 37 C LIG 1 -9.076 -0.209 -0.752 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -9.314 -0.951 0.580 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -8.825 -2.344 0.563 0.00 0.00 -0.303 NA ATOM 40 C LIG 1 -8.421 -2.768 1.899 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -7.749 -2.524 -0.428 0.00 0.00 +0.099 C ATOM 42 C LIG 1 -6.887 -1.261 -0.665 0.00 0.00 +0.100 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 10