REMARK Name = BDB020348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.512 -0.550 -0.690 0.00 0.00 -0.282 N ATOM 2 C LIG 1 1.750 0.574 -1.248 0.00 0.00 +0.141 C ATOM 3 C LIG 1 0.235 0.260 -1.251 0.00 0.00 +0.179 C ATOM 4 N LIG 1 -0.061 -1.109 -1.742 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -1.211 -1.823 -1.435 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -1.277 -3.044 -1.621 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 1.091 -1.836 -2.281 0.00 0.00 +0.127 C ATOM 8 C LIG 1 2.235 -1.881 -1.254 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 6.229 0.934 0.911 0.00 0.00 +0.037 C ATOM 10 C LIG 1 4.974 0.442 1.635 0.00 0.00 +0.152 C ATOM 11 C LIG 1 4.850 -1.070 1.811 0.00 0.00 +0.231 C ATOM 12 O LIG 1 4.147 -1.467 0.635 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 3.483 -0.345 0.247 0.00 0.00 +0.282 C ATOM 14 N LIG 1 3.811 0.785 0.791 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 6.131 -1.838 2.034 0.00 0.00 -0.005 A ATOM 16 C LIG 1 6.716 -2.618 1.026 0.00 0.00 +0.007 A ATOM 17 C LIG 1 7.909 -3.306 1.260 0.00 0.00 +0.000 A ATOM 18 C LIG 1 8.530 -3.224 2.504 0.00 0.00 +0.000 A ATOM 19 C LIG 1 7.963 -2.452 3.516 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.771 -1.763 3.283 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 -0.460 1.339 -2.100 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -0.496 2.586 -1.513 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -0.324 2.678 -0.518 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -0.923 1.124 -3.216 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -1.194 3.676 -2.158 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -0.831 4.940 -1.450 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -1.738 5.461 -0.090 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -0.754 6.846 0.116 0.00 0.00 +0.045 A ATOM 29 C LIG 1 0.245 6.915 -0.830 0.00 0.00 +0.008 A ATOM 30 C LIG 1 0.203 5.812 -1.733 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 31 ATOM 31 C LIG 1 -2.433 -1.070 -0.848 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -2.967 -1.812 0.316 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -2.958 -2.810 0.085 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -2.259 -1.572 1.578 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -3.174 -1.995 2.735 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -2.575 -1.618 4.096 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -1.047 -1.577 4.099 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -0.458 -2.577 3.116 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -0.911 -2.313 1.677 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -3.507 -0.992 -1.955 0.00 0.00 +0.031 C BRANCH 40 41 ATOM 41 C LIG 1 -4.823 -0.280 -1.562 0.00 0.00 -0.009 C ATOM 42 C LIG 1 -4.640 1.221 -1.252 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -5.009 2.111 -2.433 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -6.466 1.926 -2.856 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -6.994 0.513 -2.609 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -5.875 -0.518 -2.667 0.00 0.00 +0.003 C ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 5 31 TORSDOF 10