REMARK Name = BDB019912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.332 0.548 1.169 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -2.291 -0.456 0.945 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -1.920 -1.786 0.689 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -0.557 -2.112 0.686 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.412 -1.127 0.904 0.00 0.00 +0.038 A ATOM 6 C LIG 1 0.026 0.197 1.155 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.936 -2.815 0.440 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -3.608 -2.961 -0.788 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -4.560 -3.929 -0.985 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -4.845 -4.763 0.035 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -4.229 -4.696 1.268 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.267 -3.712 1.469 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -3.294 -2.032 -1.957 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -1.960 -1.954 -2.245 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -3.703 -0.747 -1.744 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -3.885 -2.405 -3.132 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 5 17 ATOM 17 C LIG 1 1.842 -1.530 0.891 0.00 0.00 +0.245 C ATOM 18 N LIG 1 2.721 -0.598 0.389 0.00 0.00 -0.304 N ATOM 19 H LIG 1 2.359 0.205 -0.102 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 2.166 -2.639 1.297 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 4.131 -0.889 0.233 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 4.946 0.381 0.431 0.00 0.00 -0.027 A ATOM 23 C LIG 1 4.895 1.454 -0.481 0.00 0.00 +0.011 A ATOM 24 C LIG 1 5.633 2.627 -0.261 0.00 0.00 -0.015 A ATOM 25 C LIG 1 5.608 3.753 -1.248 0.00 0.00 +0.047 C ATOM 26 C LIG 1 6.436 2.710 0.877 0.00 0.00 +0.126 A ATOM 27 F LIG 1 7.164 3.813 1.101 0.00 0.00 -0.205 F ATOM 28 C LIG 1 6.497 1.668 1.795 0.00 0.00 +0.039 A ATOM 29 C LIG 1 5.751 0.510 1.576 0.00 0.00 +0.008 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 4.375 -1.488 -1.133 0.00 0.00 +0.014 C ATOM 31 C LIG 1 4.304 -2.983 -1.334 0.00 0.00 +0.006 C ATOM 32 C LIG 1 5.630 -2.281 -1.411 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 18 21 ENDBRANCH 5 17 BRANCH 1 33 ATOM 33 C LIG 1 -1.751 1.977 1.460 0.00 0.00 +0.159 C BRANCH 33 38 ATOM 34 N LIG 1 -4.490 2.934 -0.701 0.00 0.00 -0.317 N ATOM 35 C LIG 1 -4.059 2.517 0.562 0.00 0.00 +0.204 A ATOM 36 N LIG 1 -4.814 2.220 1.558 0.00 0.00 -0.268 NA ATOM 37 H LIG 1 -4.248 1.950 2.360 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -2.661 2.489 0.456 0.00 0.00 -0.313 N ATOM 39 C LIG 1 -2.290 2.845 -0.839 0.00 0.00 +0.107 A ATOM 40 C LIG 1 -3.400 3.109 -1.540 0.00 0.00 +0.106 A BRANCH 34 42 ATOM 41 C LIG 1 -6.328 1.573 -1.564 0.00 0.00 +0.027 C ATOM 42 C LIG 1 -5.882 2.952 -1.104 0.00 0.00 +0.121 C ENDBRANCH 34 42 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 9