REMARK Name = BDB013801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.288 1.089 -1.080 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.247 2.300 -0.641 0.00 0.00 +0.164 A ATOM 3 F LIG 1 0.450 3.432 -0.825 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.485 2.359 0.000 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -1.900 3.557 0.440 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.247 1.204 0.235 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.706 -0.025 -0.218 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -0.449 -0.080 -0.853 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.450 -1.295 0.017 0.00 0.00 +0.246 C ATOM 10 N LIG 1 -2.382 -2.236 -0.993 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -1.982 -1.982 -1.887 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -3.091 -1.438 1.053 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -3.076 -3.482 -0.908 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -2.773 -4.595 -1.873 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -2.364 -4.718 -0.435 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -3.524 1.230 0.838 0.00 0.00 -0.309 N ATOM 17 H LIG 1 -3.753 0.358 1.335 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 -4.548 2.191 0.919 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.499 2.088 1.949 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -5.423 1.062 2.812 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -6.526 3.014 2.111 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -6.617 4.082 1.225 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -8.138 5.479 1.440 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -5.691 4.215 0.191 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -4.664 3.274 0.042 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 26 ATOM 26 C LIG 1 1.647 1.041 -1.729 0.00 0.00 +0.076 C BRANCH 26 30 ATOM 27 C LIG 1 4.223 -0.568 0.543 0.00 0.00 +0.175 A ATOM 28 C LIG 1 3.186 -0.429 -0.377 0.00 0.00 +0.168 A ATOM 29 F LIG 1 2.588 -1.515 -0.892 0.00 0.00 -0.202 F ATOM 30 C LIG 1 2.768 0.848 -0.744 0.00 0.00 -0.003 A ATOM 31 C LIG 1 3.409 1.940 -0.149 0.00 0.00 +0.026 A ATOM 32 C LIG 1 4.436 1.703 0.759 0.00 0.00 +0.113 A ATOM 33 N LIG 1 4.864 0.470 1.113 0.00 0.00 -0.236 NA BRANCH 27 34 ATOM 34 N LIG 1 4.723 -1.852 0.896 0.00 0.00 -0.187 N ATOM 35 H LIG 1 3.966 -2.536 0.908 0.00 0.00 +0.176 HD BRANCH 34 36 ATOM 36 S LIG 1 5.852 -2.461 -0.183 0.00 0.00 +0.110 S ATOM 37 O LIG 1 5.672 -3.894 -0.144 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 5.828 -1.729 -1.424 0.00 0.00 -0.138 OA BRANCH 36 40 ATOM 39 C LIG 1 7.722 -0.779 0.798 0.00 0.00 +0.129 C ATOM 40 N LIG 1 7.274 -2.155 0.623 0.00 0.00 -0.180 NA ATOM 41 H LIG 1 7.398 -2.769 1.425 0.00 0.00 +0.149 HD ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 9