REMARK Name = BDB051982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.689 0.172 -0.949 0.00 0.00 +0.117 A ATOM 2 S LIG 1 0.978 -1.375 -1.174 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -0.563 -0.737 -0.740 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -0.436 0.625 -0.490 0.00 0.00 +0.086 A ATOM 5 N LIG 1 0.854 1.128 -0.602 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.710 -1.643 -0.651 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -2.130 -2.390 -1.758 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -3.237 -3.241 -1.665 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -3.954 -3.370 -0.465 0.00 0.00 -0.018 A ATOM 10 C LIG 1 -3.526 -2.619 0.640 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -2.419 -1.767 0.550 0.00 0.00 +0.010 A BRANCH 9 12 ATOM 12 C LIG 1 -5.119 -4.266 -0.369 0.00 0.00 -0.018 A ATOM 13 C LIG 1 -6.190 -4.160 -1.271 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -7.296 -5.009 -1.180 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -7.349 -5.981 -0.184 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.297 -6.103 0.721 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -5.192 -5.252 0.629 0.00 0.00 +0.008 A ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 18 ATOM 18 C LIG 1 -1.523 1.520 -0.106 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -2.766 1.494 -0.745 0.00 0.00 +0.010 A ATOM 20 C LIG 1 -3.786 2.368 -0.351 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -3.588 3.297 0.683 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -2.331 3.328 1.306 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -1.310 2.454 0.914 0.00 0.00 +0.010 A BRANCH 21 24 ATOM 24 C LIG 1 -4.662 4.215 1.097 0.00 0.00 -0.018 A ATOM 25 C LIG 1 -5.067 4.298 2.440 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -6.087 5.168 2.833 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -6.721 5.971 1.889 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.335 5.906 0.553 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -5.315 5.034 0.161 0.00 0.00 +0.008 A ENDBRANCH 21 24 ENDBRANCH 4 18 BRANCH 1 30 ATOM 30 C LIG 1 3.159 0.371 -1.177 0.00 0.00 +0.291 C BRANCH 30 31 ATOM 31 O LIG 1 3.849 -0.308 -0.127 0.00 0.00 -0.485 OA BRANCH 31 37 ATOM 32 C LIG 1 7.874 -1.844 2.069 0.00 0.00 +0.047 C ATOM 33 C LIG 1 7.239 -1.054 0.958 0.00 0.00 -0.005 A ATOM 34 C LIG 1 8.026 -0.364 0.021 0.00 0.00 +0.124 A ATOM 35 C LIG 1 7.399 0.360 -0.996 0.00 0.00 +0.049 A ATOM 36 C LIG 1 6.001 0.407 -1.084 0.00 0.00 +0.049 A ATOM 37 C LIG 1 5.215 -0.272 -0.157 0.00 0.00 +0.122 A ATOM 38 C LIG 1 5.839 -0.998 0.859 0.00 0.00 +0.052 A BRANCH 34 39 ATOM 39 O LIG 1 9.380 -0.475 0.196 0.00 0.00 -0.481 OA BRANCH 39 40 ATOM 40 C LIG 1 10.238 0.292 -0.633 0.00 0.00 +0.349 C BRANCH 40 41 ATOM 41 C LIG 1 10.260 1.783 -0.344 0.00 0.00 +0.343 C ATOM 42 O LIG 1 10.169 2.673 -1.177 0.00 0.00 -0.247 OA BRANCH 41 43 ATOM 43 O LIG 1 10.428 2.080 0.960 0.00 0.00 -0.478 OA ATOM 44 H LIG 1 10.398 3.058 0.999 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 31 37 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 11