REMARK Name = BDB020349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.093 1.151 -0.843 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.439 0.164 -0.028 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.634 0.516 0.790 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -2.395 -0.721 1.328 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -2.559 -1.732 0.277 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -1.349 -2.109 -0.462 0.00 0.00 +0.128 C ATOM 7 C LIG 1 -0.124 -1.267 -0.057 0.00 0.00 +0.127 C ATOM 8 O LIG 1 -0.435 2.272 -0.872 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.699 -2.465 0.109 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -4.741 -2.102 0.902 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -5.700 -3.145 0.752 0.00 0.00 +0.231 C ATOM 12 C LIG 1 -5.291 -3.793 -0.565 0.00 0.00 +0.152 C ATOM 13 C LIG 1 -5.470 -5.303 -0.576 0.00 0.00 +0.037 C ATOM 14 N LIG 1 -3.862 -3.454 -0.710 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -7.103 -2.583 0.753 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -7.417 -1.407 0.055 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -8.720 -0.905 0.051 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -9.724 -1.571 0.748 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -9.427 -2.737 1.450 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.125 -3.244 1.449 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 5 9 BRANCH 3 21 ATOM 21 C LIG 1 -1.206 1.377 1.998 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -1.086 2.720 1.714 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -0.984 2.953 0.725 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -0.955 0.903 3.103 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -0.466 3.631 2.647 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -0.899 5.023 2.314 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -0.300 5.809 0.907 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -1.225 7.212 1.220 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -1.944 7.107 2.392 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -1.785 5.830 3.001 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 1 31 ATOM 31 C LIG 1 1.355 0.915 -1.712 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 1.080 0.070 -2.894 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 0.650 -0.807 -2.613 0.00 0.00 +0.123 HD BRANCH 32 35 ATOM 34 C LIG 1 0.963 1.822 -4.663 0.00 0.00 +0.023 C ATOM 35 C LIG 1 0.226 0.713 -3.909 0.00 0.00 +0.048 C ATOM 36 C LIG 1 -0.223 -0.363 -4.903 0.00 0.00 +0.023 C ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C LIG 1 2.575 0.432 -0.904 0.00 0.00 +0.028 C BRANCH 37 38 ATOM 38 C LIG 1 3.894 0.668 -1.655 0.00 0.00 +0.003 C BRANCH 38 39 ATOM 39 C LIG 1 5.115 0.067 -0.949 0.00 0.00 +0.015 C BRANCH 39 40 ATOM 40 C LIG 1 5.427 0.740 0.398 0.00 0.00 +0.084 C BRANCH 40 41 ATOM 41 N LIG 1 6.629 0.275 1.102 0.00 0.00 -0.302 NA ATOM 42 C LIG 1 7.869 0.537 0.364 0.00 0.00 +0.084 C ATOM 43 C LIG 1 9.092 0.229 1.232 0.00 0.00 +0.015 C ATOM 44 C LIG 1 9.053 -1.201 1.761 0.00 0.00 +0.002 C ATOM 45 C LIG 1 7.718 -1.482 2.443 0.00 0.00 +0.015 C ATOM 46 C LIG 1 6.541 -1.126 1.530 0.00 0.00 +0.084 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 1 31 TORSDOF 13