REMARK Name = BDB003782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.507 1.489 -0.484 0.00 0.00 -0.022 A ATOM 2 C LIG 1 1.533 0.921 -1.332 0.00 0.00 +0.061 A ATOM 3 C LIG 1 0.170 1.000 -0.965 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.253 1.623 0.212 0.00 0.00 +0.034 A ATOM 5 C LIG 1 0.731 2.181 1.037 0.00 0.00 +0.023 A ATOM 6 C LIG 1 2.085 2.118 0.697 0.00 0.00 +0.007 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.903 0.228 -2.622 0.00 0.00 +0.418 C ATOM 8 F LIG 1 0.838 -0.262 -3.317 0.00 0.00 -0.166 F ATOM 9 F LIG 1 2.555 1.054 -3.490 0.00 0.00 -0.166 F ATOM 10 F LIG 1 2.732 -0.837 -2.428 0.00 0.00 -0.166 F ENDBRANCH 2 7 BRANCH 4 11 ATOM 11 N LIG 1 -1.591 1.721 0.609 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -1.774 2.187 1.486 0.00 0.00 +0.155 HD BRANCH 11 13 ATOM 13 C LIG 1 -2.799 1.310 0.057 0.00 0.00 +0.221 A ATOM 14 N LIG 1 -3.883 1.603 0.783 0.00 0.00 -0.206 NA ATOM 15 C LIG 1 -5.093 1.226 0.304 0.00 0.00 +0.128 A ATOM 16 S LIG 1 -6.458 1.787 1.300 0.00 0.00 -0.067 S ATOM 17 C LIG 1 -7.110 0.187 1.690 0.00 0.00 +0.026 A ATOM 18 C LIG 1 -7.576 -0.685 0.705 0.00 0.00 +0.051 A ATOM 19 C LIG 1 -7.649 -0.334 -0.735 0.00 0.00 +0.252 C ATOM 20 N LIG 1 -6.537 0.153 -1.442 0.00 0.00 -0.267 N ATOM 21 C LIG 1 -6.654 0.146 -2.900 0.00 0.00 +0.139 C ATOM 22 O LIG 1 -8.710 -0.615 -1.300 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 -8.091 -1.940 1.076 0.00 0.00 +0.014 A ATOM 24 C LIG 1 -8.115 -2.331 2.415 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -7.641 -1.465 3.395 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -7.145 -0.211 3.035 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -5.276 0.541 -0.887 0.00 0.00 +0.087 A ATOM 28 C LIG 1 -4.090 0.315 -1.560 0.00 0.00 +0.140 A ATOM 29 N LIG 1 -2.868 0.675 -1.116 0.00 0.00 -0.221 NA ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 30 ATOM 30 C LIG 1 3.995 1.462 -0.796 0.00 0.00 +0.120 C BRANCH 30 34 ATOM 31 N LIG 1 6.884 -1.182 1.118 0.00 0.00 -0.300 NA ATOM 32 C LIG 1 7.097 0.282 1.084 0.00 0.00 +0.100 C ATOM 33 C LIG 1 6.221 1.040 0.058 0.00 0.00 +0.100 C ATOM 34 N LIG 1 4.781 0.773 0.238 0.00 0.00 -0.296 NA ATOM 35 C LIG 1 4.540 -0.684 0.240 0.00 0.00 +0.100 C ATOM 36 C LIG 1 5.433 -1.428 1.262 0.00 0.00 +0.100 C BRANCH 31 38 ATOM 37 C LIG 1 7.527 -3.350 0.070 0.00 0.00 +0.020 C ATOM 38 C LIG 1 7.472 -1.831 -0.062 0.00 0.00 +0.081 C ENDBRANCH 31 38 ENDBRANCH 30 34 ENDBRANCH 1 30 TORSDOF 6