REMARK Name = BDB019831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.264 1.136 -0.905 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.699 2.295 -1.560 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.820 3.002 -1.106 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.507 2.524 0.022 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.105 1.350 0.681 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.972 0.666 0.209 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.265 4.220 -1.791 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.301 4.230 -2.741 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -4.015 2.967 -3.138 0.00 0.00 +0.066 C ATOM 10 N LIG 1 -3.725 5.361 -3.364 0.00 0.00 -0.224 NA ATOM 11 C LIG 1 -3.099 6.513 -3.051 0.00 0.00 +0.213 A ATOM 12 F LIG 1 -3.513 7.630 -3.665 0.00 0.00 -0.184 F ATOM 13 C LIG 1 -2.066 6.608 -2.140 0.00 0.00 +0.060 A ATOM 14 C LIG 1 -1.646 5.445 -1.502 0.00 0.00 +0.014 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.619 -0.373 -0.578 0.00 0.00 -0.303 N ATOM 16 H LIG 1 1.395 -0.436 0.407 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 0.926 0.424 -1.450 0.00 0.00 +0.245 C ATOM 18 O LIG 1 1.252 0.582 -2.622 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 2.765 -1.173 -0.975 0.00 0.00 +0.125 C BRANCH 19 23 ATOM 20 C LIG 1 7.343 -2.054 0.964 0.00 0.00 +0.044 C ATOM 21 C LIG 1 5.879 -1.786 1.139 0.00 0.00 -0.047 A ATOM 22 C LIG 1 5.051 -1.593 0.030 0.00 0.00 +0.028 A ATOM 23 C LIG 1 3.686 -1.381 0.225 0.00 0.00 +0.062 A ATOM 24 N LIG 1 3.122 -1.355 1.467 0.00 0.00 -0.258 NA ATOM 25 C LIG 1 3.939 -1.563 2.521 0.00 0.00 +0.111 A ATOM 26 C LIG 1 5.302 -1.783 2.410 0.00 0.00 +0.023 A ENDBRANCH 19 23 BRANCH 19 27 ATOM 27 C LIG 1 2.251 -2.457 -1.591 0.00 0.00 +0.015 C ATOM 28 C LIG 1 1.409 -3.433 -0.796 0.00 0.00 +0.006 C ATOM 29 C LIG 1 2.765 -3.850 -1.290 0.00 0.00 +0.006 C ENDBRANCH 19 27 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 30 ATOM 30 C LIG 1 -2.869 0.860 1.896 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 N LIG 1 -3.201 -0.546 1.802 0.00 0.00 -0.313 N ATOM 32 C LIG 1 -2.510 -1.595 2.424 0.00 0.00 +0.204 A ATOM 33 N LIG 1 -1.496 -1.562 3.211 0.00 0.00 -0.268 NA ATOM 34 H LIG 1 -1.211 -0.599 3.378 0.00 0.00 +0.190 HD ATOM 35 N LIG 1 -3.161 -2.747 1.974 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -2.683 -4.079 2.251 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -4.164 -2.408 1.081 0.00 0.00 +0.106 A ATOM 38 C LIG 1 -4.197 -1.072 0.981 0.00 0.00 +0.107 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 7