REMARK Name = BDB020091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.371 1.029 -0.843 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.834 2.171 -1.510 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -1.893 2.933 -0.994 0.00 0.00 +0.002 A ATOM 4 C LIG 1 -2.464 2.530 0.227 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -2.027 1.380 0.907 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.973 0.634 0.357 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.384 4.140 -1.681 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -2.853 4.158 -3.007 0.00 0.00 -0.022 A ATOM 9 C LIG 1 -2.921 2.930 -3.869 0.00 0.00 +0.046 C ATOM 10 C LIG 1 -3.255 5.390 -3.546 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -3.210 6.529 -2.761 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -3.598 7.710 -3.258 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -2.766 6.423 -1.460 0.00 0.00 +0.149 A ATOM 14 N LIG 1 -2.360 5.258 -0.902 0.00 0.00 -0.252 NA ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.524 -0.475 -0.617 0.00 0.00 -0.303 N ATOM 16 H LIG 1 1.424 -0.436 0.390 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 0.736 0.253 -1.466 0.00 0.00 +0.245 C ATOM 18 O LIG 1 0.912 0.301 -2.680 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 2.615 -1.321 -1.071 0.00 0.00 +0.125 C BRANCH 19 23 ATOM 20 C LIG 1 7.409 -1.987 0.361 0.00 0.00 +0.044 C ATOM 21 C LIG 1 5.965 -1.764 0.695 0.00 0.00 -0.047 A ATOM 22 C LIG 1 5.009 -1.658 -0.319 0.00 0.00 +0.028 A ATOM 23 C LIG 1 3.676 -1.422 0.021 0.00 0.00 +0.062 A ATOM 24 N LIG 1 3.269 -1.275 1.315 0.00 0.00 -0.258 NA ATOM 25 C LIG 1 4.213 -1.371 2.275 0.00 0.00 +0.111 A ATOM 26 C LIG 1 5.554 -1.606 2.019 0.00 0.00 +0.023 A ENDBRANCH 19 23 BRANCH 19 27 ATOM 27 C LIG 1 2.031 -2.652 -1.495 0.00 0.00 +0.015 C ATOM 28 C LIG 1 1.305 -3.546 -0.511 0.00 0.00 +0.006 C ATOM 29 C LIG 1 2.590 -4.014 -1.136 0.00 0.00 +0.006 C ENDBRANCH 19 27 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 30 ATOM 30 C LIG 1 -2.666 0.986 2.223 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 N LIG 1 -3.093 -0.398 2.226 0.00 0.00 -0.313 N ATOM 32 C LIG 1 -2.394 -1.470 2.796 0.00 0.00 +0.204 A ATOM 33 N LIG 1 -1.290 -1.481 3.452 0.00 0.00 -0.268 NA ATOM 34 H LIG 1 -0.929 -0.534 3.547 0.00 0.00 +0.190 HD ATOM 35 N LIG 1 -3.166 -2.590 2.473 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -2.740 -3.941 2.745 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -4.252 -2.213 1.701 0.00 0.00 +0.106 A ATOM 38 C LIG 1 -4.215 -0.882 1.557 0.00 0.00 +0.107 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 7