REMARK Name = BDB063723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.278 0.776 -0.652 0.00 0.00 +0.007 A ATOM 2 C LIG 1 0.994 0.178 -0.819 0.00 0.00 +0.067 A ATOM 3 C LIG 1 1.148 -1.013 -1.597 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.013 -1.634 -2.136 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.133 -2.821 -2.895 0.00 0.00 +0.010 A ATOM 6 C LIG 1 1.377 -3.399 -3.132 0.00 0.00 +0.001 A ATOM 7 C LIG 1 2.512 -2.800 -2.620 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -1.283 -1.054 -1.907 0.00 0.00 +0.060 A ATOM 9 C LIG 1 2.397 -1.628 -1.871 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -1.398 0.144 -1.204 0.00 0.00 +0.035 A ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -0.975 4.489 1.397 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -0.538 4.486 0.073 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -0.301 3.273 -0.588 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -0.493 2.045 0.062 0.00 0.00 -0.016 A ATOM 15 C LIG 1 -0.945 2.062 1.387 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -1.178 3.271 2.048 0.00 0.00 +0.046 A BRANCH 11 18 ATOM 17 C LIG 1 -1.010 6.860 1.548 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -1.240 5.595 2.155 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 1 14 BRANCH 8 19 ATOM 19 N LIG 1 -2.477 -1.692 -2.393 0.00 0.00 -0.192 N BRANCH 19 20 ATOM 20 S LIG 1 -3.255 -2.829 -1.405 0.00 0.00 +0.075 S ATOM 21 O LIG 1 -2.257 -3.643 -0.742 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -4.294 -3.452 -2.200 0.00 0.00 -0.150 OA BRANCH 20 23 ATOM 23 C LIG 1 -4.054 -1.870 -0.135 0.00 0.00 +0.109 A ATOM 24 C LIG 1 -3.322 -1.470 0.988 0.00 0.00 +0.032 A ATOM 25 C LIG 1 -3.940 -0.720 1.993 0.00 0.00 +0.047 A ATOM 26 C LIG 1 -5.294 -0.394 1.891 0.00 0.00 +0.120 A ATOM 27 C LIG 1 -6.030 -0.848 0.792 0.00 0.00 +0.047 A ATOM 28 C LIG 1 -5.420 -1.595 -0.217 0.00 0.00 +0.032 A BRANCH 26 29 ATOM 29 O LIG 1 -6.012 0.342 2.792 0.00 0.00 -0.495 OA ATOM 30 C LIG 1 -5.295 0.892 3.892 0.00 0.00 +0.277 C ENDBRANCH 26 29 ENDBRANCH 20 23 ENDBRANCH 19 20 BRANCH 19 31 ATOM 31 C LIG 1 -3.213 -1.086 -3.519 0.00 0.00 +0.251 C BRANCH 31 32 ATOM 32 C LIG 1 -4.521 -0.410 -3.205 0.00 0.00 +0.324 C ATOM 33 O LIG 1 -5.614 -0.692 -3.668 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O LIG 1 -4.402 0.626 -2.351 0.00 0.00 -0.479 OA ATOM 35 H LIG 1 -5.319 0.954 -2.229 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 19 31 ENDBRANCH 8 19 BRANCH 2 36 ATOM 36 N LIG 1 2.107 0.803 -0.136 0.00 0.00 -0.191 N BRANCH 36 37 ATOM 37 S LIG 1 2.411 0.342 1.471 0.00 0.00 +0.075 S ATOM 38 O LIG 1 3.107 1.418 2.146 0.00 0.00 -0.150 OA ATOM 39 O LIG 1 1.212 -0.230 2.051 0.00 0.00 -0.150 OA BRANCH 37 40 ATOM 40 C LIG 1 3.582 -0.992 1.312 0.00 0.00 +0.109 A ATOM 41 C LIG 1 4.950 -0.708 1.250 0.00 0.00 +0.032 A ATOM 42 C LIG 1 5.872 -1.755 1.145 0.00 0.00 +0.047 A ATOM 43 C LIG 1 5.432 -3.080 1.120 0.00 0.00 +0.120 A ATOM 44 C LIG 1 4.063 -3.352 1.210 0.00 0.00 +0.047 A ATOM 45 C LIG 1 3.135 -2.314 1.320 0.00 0.00 +0.032 A BRANCH 43 46 ATOM 46 O LIG 1 6.227 -4.189 1.014 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 7.632 -3.972 1.010 0.00 0.00 +0.277 C ENDBRANCH 43 46 ENDBRANCH 37 40 ENDBRANCH 36 37 BRANCH 36 48 ATOM 48 C LIG 1 3.131 1.509 -0.924 0.00 0.00 +0.251 C BRANCH 48 49 ATOM 49 C LIG 1 3.771 2.690 -0.242 0.00 0.00 +0.324 C ATOM 50 O LIG 1 4.968 2.817 -0.025 0.00 0.00 -0.249 OA BRANCH 49 51 ATOM 51 O LIG 1 2.898 3.652 0.107 0.00 0.00 -0.479 OA ATOM 52 H LIG 1 3.406 4.251 0.693 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 36 48 ENDBRANCH 2 36 TORSDOF 16