REMARK Name = BDB047017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.091 -1.367 -1.416 0.00 0.00 -0.328 N ATOM 2 C LIG 1 0.524 -2.582 -1.130 0.00 0.00 +0.147 A ATOM 3 C LIG 1 -0.853 -2.455 -1.295 0.00 0.00 +0.066 A ATOM 4 C LIG 1 -1.613 -3.612 -1.048 0.00 0.00 +0.129 A ATOM 5 N LIG 1 -0.984 -4.741 -0.664 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 0.356 -4.719 -0.541 0.00 0.00 +0.225 A ATOM 7 C LIG 1 -1.099 -1.104 -1.716 0.00 0.00 +0.015 A ATOM 8 N LIG 1 1.188 -3.693 -0.762 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 0.132 -0.474 -1.808 0.00 0.00 +0.097 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.342 -0.410 -2.014 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -2.507 0.316 -3.200 0.00 0.00 +0.131 A ATOM 12 F LIG 1 -1.527 0.367 -4.117 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.693 0.994 -3.473 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.740 0.961 -2.551 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.586 0.253 -1.356 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -3.401 -0.442 -1.096 0.00 0.00 +0.057 A BRANCH 15 17 ATOM 17 O LIG 1 -5.571 0.139 -0.412 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 -6.223 1.380 -0.099 0.00 0.00 +0.260 C BRANCH 18 19 ATOM 19 C LIG 1 -7.023 1.213 1.191 0.00 0.00 +0.156 C ATOM 20 O LIG 1 -7.629 2.466 1.572 0.00 0.00 -0.373 OA ATOM 21 C LIG 1 -8.954 2.195 2.064 0.00 0.00 +0.160 C ATOM 22 C LIG 1 -9.091 0.687 2.175 0.00 0.00 +0.031 C ATOM 23 C LIG 1 -8.162 0.203 1.088 0.00 0.00 +0.037 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 7 10 BRANCH 1 26 ATOM 24 C LIG 1 4.197 -0.235 -0.442 0.00 0.00 +0.061 C ATOM 25 C LIG 1 2.982 0.348 -1.215 0.00 0.00 +0.044 C ATOM 26 C LIG 1 2.547 -1.124 -1.453 0.00 0.00 +0.092 C ATOM 27 C LIG 1 3.269 -1.437 -0.113 0.00 0.00 +0.044 C BRANCH 24 33 ATOM 28 C LIG 1 9.591 1.192 1.672 0.00 0.00 +0.109 C ATOM 29 C LIG 1 8.434 2.157 1.596 0.00 0.00 +0.213 C ATOM 30 N LIG 1 7.170 1.608 1.464 0.00 0.00 -0.299 N ATOM 31 C LIG 1 6.888 0.171 1.417 0.00 0.00 +0.123 C ATOM 32 C LIG 1 5.400 -0.146 1.660 0.00 0.00 +0.103 C ATOM 33 N LIG 1 4.451 0.560 0.769 0.00 0.00 -0.296 NA ATOM 34 C LIG 1 4.961 1.901 0.382 0.00 0.00 +0.103 C ATOM 35 C LIG 1 6.008 2.492 1.343 0.00 0.00 +0.123 C ATOM 36 O LIG 1 8.630 3.371 1.659 0.00 0.00 -0.276 OA ENDBRANCH 24 33 ENDBRANCH 1 26 BRANCH 4 37 ATOM 37 N LIG 1 -2.991 -3.696 -1.196 0.00 0.00 -0.343 N ATOM 38 H LIG 1 -3.377 -3.094 -1.913 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 -3.285 -4.666 -1.226 0.00 0.00 +0.144 HD ENDBRANCH 4 37 TORSDOF 7