REMARK Name = BDB020902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.732 -1.124 -1.125 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.419 -0.692 -1.409 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -0.114 0.611 -0.981 0.00 0.00 +0.122 C ATOM 4 C LIG 1 -1.315 1.048 -1.809 0.00 0.00 +0.112 C ATOM 5 C LIG 1 -2.408 -0.031 -1.837 0.00 0.00 +0.089 C ATOM 6 C LIG 1 -1.797 -1.320 -2.399 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -0.567 -1.761 -1.609 0.00 0.00 +0.109 C ATOM 8 O LIG 1 1.981 -2.334 -1.087 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 -3.031 -0.271 -0.526 0.00 0.00 -0.296 N ATOM 10 H LIG 1 -2.414 -0.597 0.205 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 -4.284 -0.841 -0.447 0.00 0.00 +0.302 C ATOM 12 N LIG 1 -4.755 -1.009 0.846 0.00 0.00 -0.286 N ATOM 13 C LIG 1 -4.108 -0.462 2.045 0.00 0.00 +0.110 C ATOM 14 C LIG 1 -4.886 -0.729 3.334 0.00 0.00 +0.026 C ATOM 15 C LIG 1 -6.327 -0.279 3.201 0.00 0.00 -0.026 C ATOM 16 C LIG 1 -6.740 1.016 3.872 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -7.194 -0.292 4.443 0.00 0.00 +0.007 C ATOM 18 C LIG 1 -6.975 -0.614 1.864 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -6.103 -1.555 1.030 0.00 0.00 +0.110 C ATOM 20 O LIG 1 -4.922 -1.143 -1.449 0.00 0.00 -0.253 OA ENDBRANCH 5 9 BRANCH 4 21 ATOM 21 C LIG 1 -1.769 2.435 -1.373 0.00 0.00 +0.220 C ATOM 22 N LIG 1 -2.623 2.483 -0.300 0.00 0.00 -0.310 N ATOM 23 H LIG 1 -3.150 1.635 -0.106 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -1.307 3.442 -1.904 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.257 3.719 0.110 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -4.607 3.776 -0.533 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -6.015 3.387 0.362 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -7.026 3.636 -0.996 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -6.313 4.024 -2.107 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -4.915 4.106 -1.840 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 1 31 ATOM 31 C LIG 1 2.830 -0.048 -0.852 0.00 0.00 +0.143 C BRANCH 31 33 ATOM 32 C LIG 1 4.639 -1.749 -1.248 0.00 0.00 +0.106 C ATOM 33 N LIG 1 4.195 -0.361 -1.372 0.00 0.00 -0.292 NA BRANCH 33 34 ATOM 34 C LIG 1 4.462 0.223 -2.708 0.00 0.00 +0.057 C ATOM 35 C LIG 1 3.562 -0.318 -3.845 0.00 0.00 +0.019 C ATOM 36 C LIG 1 4.232 -0.286 -5.223 0.00 0.00 +0.002 C ATOM 37 C LIG 1 5.137 0.925 -5.400 0.00 0.00 +0.000 C ATOM 38 C LIG 1 6.239 0.995 -4.343 0.00 0.00 +0.002 C ATOM 39 C LIG 1 5.950 0.155 -3.098 0.00 0.00 +0.019 C ENDBRANCH 33 34 ENDBRANCH 31 33 BRANCH 31 40 ATOM 40 C LIG 1 2.835 0.410 0.628 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 3.349 -0.575 1.685 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 4.845 -0.403 1.979 0.00 0.00 +0.017 C BRANCH 42 43 ATOM 43 C LIG 1 5.376 -1.469 2.934 0.00 0.00 +0.105 C BRANCH 43 44 ATOM 44 N LIG 1 4.837 -1.250 4.278 0.00 0.00 -0.195 NA ATOM 45 H LIG 1 5.083 -0.382 4.752 0.00 0.00 +0.148 HD BRANCH 44 46 ATOM 46 S LIG 1 4.612 -2.550 5.306 0.00 0.00 +0.027 S ATOM 47 O LIG 1 3.825 -3.546 4.615 0.00 0.00 -0.158 OA ATOM 48 O LIG 1 4.193 -1.986 6.570 0.00 0.00 -0.158 OA ATOM 49 C LIG 1 6.269 -3.173 5.506 0.00 0.00 +0.214 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 1 31 TORSDOF 13