REMARK Name = BDB033204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.219 -0.530 -0.092 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.282 0.406 0.489 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.141 -0.586 0.170 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.394 -0.275 -1.138 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.948 -1.003 -1.143 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.842 -0.502 -0.083 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.125 -0.130 1.148 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.187 -0.889 1.335 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.279 -1.622 0.047 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.826 -1.199 -1.816 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.894 -0.291 -1.321 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.589 0.838 -2.002 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.175 1.015 -3.196 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.041 0.182 -3.781 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.350 -0.916 -3.063 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.190 -2.384 -1.234 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.877 -1.590 0.393 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.757 -2.349 0.020 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.203 -3.252 0.940 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.724 -3.364 2.228 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.831 -2.606 2.583 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -7.355 -2.737 3.809 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.424 -1.738 1.676 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.827 0.600 -0.325 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -7.636 -0.770 -0.572 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -8.121 -1.376 -1.526 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -6.256 2.523 0.053 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.043 1.366 0.678 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -7.929 1.878 1.817 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -8.793 1.343 -1.167 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.351 1.457 -2.627 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -10.213 0.780 -1.055 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 2.941 -1.456 0.148 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.187 -0.855 0.839 0.00 0.00 +0.132 C ATOM 35 O LIG 1 5.148 -1.914 0.995 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 6.323 -1.495 1.694 0.00 0.00 +0.180 C ATOM 37 C LIG 1 7.054 -0.376 0.940 0.00 0.00 +0.102 C ATOM 38 C LIG 1 6.091 0.783 0.666 0.00 0.00 +0.025 C ATOM 39 C LIG 1 4.805 0.282 0.017 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 8.189 0.149 1.720 0.00 0.00 -0.189 NA ATOM 41 H LIG 1 8.009 0.474 2.672 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 9.699 -0.558 1.562 0.00 0.00 +0.033 S ATOM 43 O LIG 1 10.432 -0.153 2.740 0.00 0.00 -0.158 OA ATOM 44 O LIG 1 9.502 -1.951 1.236 0.00 0.00 -0.158 OA BRANCH 42 45 ATOM 45 C LIG 1 10.372 0.292 0.127 0.00 0.00 +0.152 C ATOM 46 C LIG 1 11.787 -0.209 -0.165 0.00 0.00 +0.056 C ATOM 47 C LIG 1 12.398 0.573 -1.316 0.00 0.00 +0.161 C ATOM 48 O LIG 1 12.379 1.971 -1.035 0.00 0.00 -0.380 OA ATOM 49 C LIG 1 11.057 2.479 -0.875 0.00 0.00 +0.161 C ATOM 50 C LIG 1 10.367 1.811 0.303 0.00 0.00 +0.056 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11