REMARK Name = BDB033266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.750 -0.316 0.566 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 2.252 -1.001 -0.639 0.00 0.00 +0.085 C ATOM 3 C LIG 1 1.044 -0.315 -1.277 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.115 -0.258 -0.275 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.252 0.684 -0.729 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.203 -0.346 -0.364 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.181 -1.366 -0.436 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.367 -0.061 1.175 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.756 0.573 1.188 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.061 -0.191 0.760 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.063 0.779 0.758 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.734 0.960 1.950 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.525 0.218 3.056 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.598 -0.737 2.929 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.843 -0.970 1.845 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.389 1.603 -0.291 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.765 1.000 -1.475 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.794 0.053 -1.605 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -6.084 -0.509 -2.857 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -5.383 -0.076 -3.978 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.663 -0.606 -5.177 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -4.408 0.911 -3.878 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.106 1.458 -2.629 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.624 -0.401 -0.473 0.00 0.00 +0.250 C ATOM 25 N LIG 1 -7.540 0.490 0.113 0.00 0.00 -0.295 N ATOM 26 O LIG 1 -6.476 -1.569 -0.121 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -8.330 -0.041 1.249 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -9.482 -0.940 0.788 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.839 1.031 2.214 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -7.928 1.762 -0.523 0.00 0.00 +0.105 C ATOM 31 C LIG 1 -9.087 1.615 -1.492 0.00 0.00 +0.024 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 32 ATOM 32 C LIG 1 4.021 0.393 0.351 0.00 0.00 +0.116 C BRANCH 32 36 ATOM 33 C LIG 1 7.815 -0.868 1.645 0.00 0.00 +0.103 C ATOM 34 C LIG 1 7.212 0.462 1.147 0.00 0.00 +0.180 C ATOM 35 O LIG 1 6.425 0.266 -0.033 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 5.249 -0.536 0.179 0.00 0.00 +0.132 C ATOM 37 C LIG 1 5.404 -1.530 1.339 0.00 0.00 +0.034 C ATOM 38 C LIG 1 6.839 -2.035 1.419 0.00 0.00 +0.025 C BRANCH 33 39 ATOM 39 N LIG 1 9.082 -1.174 0.921 0.00 0.00 -0.175 NA ATOM 40 H LIG 1 9.251 -2.177 0.830 0.00 0.00 +0.149 HD BRANCH 39 41 ATOM 41 S LIG 1 10.478 -0.493 1.548 0.00 0.00 +0.095 S ATOM 42 O LIG 1 11.152 -1.562 2.237 0.00 0.00 -0.141 OA ATOM 43 O LIG 1 10.175 0.770 2.164 0.00 0.00 -0.141 OA BRANCH 41 44 ATOM 44 N LIG 1 11.287 -0.243 0.128 0.00 0.00 -0.180 NA ATOM 45 H LIG 1 11.754 -1.062 -0.250 0.00 0.00 +0.149 HD BRANCH 44 47 ATOM 46 C LIG 1 10.144 0.196 -1.995 0.00 0.00 +0.022 C ATOM 47 C LIG 1 10.851 0.803 -0.796 0.00 0.00 +0.103 C ENDBRANCH 44 47 ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 33 39 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 12