REMARK Name = BDB051993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.842 -0.737 -1.139 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.122 0.484 -0.539 0.00 0.00 +0.047 A ATOM 3 S LIG 1 0.320 1.422 -0.470 0.00 0.00 -0.068 S ATOM 4 C LIG 1 1.199 0.131 -1.189 0.00 0.00 +0.117 A ATOM 5 N LIG 1 0.486 -0.927 -1.498 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -3.640 -3.914 -1.739 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -3.994 -2.608 -2.075 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.083 -1.560 -1.889 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -1.808 -1.808 -1.361 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -1.450 -3.125 -1.051 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -2.361 -4.168 -1.235 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -5.780 -4.801 -2.258 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -4.434 -5.020 -1.864 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -2.354 1.023 0.038 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -2.972 0.371 1.111 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -4.168 0.860 1.646 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -4.777 2.012 1.125 0.00 0.00 -0.018 A ATOM 18 C LIG 1 -4.146 2.664 0.054 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -2.949 2.178 -0.483 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 C LIG 1 -6.035 2.521 1.690 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -6.132 3.839 2.166 0.00 0.00 +0.008 A ATOM 22 C LIG 1 -7.322 4.317 2.720 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -8.436 3.487 2.803 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.365 2.182 2.327 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -7.173 1.703 1.778 0.00 0.00 +0.008 A ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 26 ATOM 26 C LIG 1 2.675 0.262 -1.425 0.00 0.00 +0.291 C BRANCH 26 27 ATOM 27 O LIG 1 3.318 0.078 -0.164 0.00 0.00 -0.485 OA BRANCH 27 28 ATOM 28 C LIG 1 4.681 -0.019 -0.178 0.00 0.00 +0.122 A ATOM 29 C LIG 1 5.242 -0.564 0.978 0.00 0.00 +0.052 A ATOM 30 C LIG 1 6.631 -0.727 1.104 0.00 0.00 -0.005 A ATOM 31 C LIG 1 7.199 -1.335 2.357 0.00 0.00 +0.047 C ATOM 32 C LIG 1 7.472 -0.304 0.059 0.00 0.00 +0.124 A ATOM 33 C LIG 1 6.907 0.253 -1.089 0.00 0.00 +0.049 A ATOM 34 C LIG 1 5.518 0.392 -1.209 0.00 0.00 +0.049 A BRANCH 32 35 ATOM 35 O LIG 1 8.812 -0.497 0.269 0.00 0.00 -0.481 OA BRANCH 35 36 ATOM 36 C LIG 1 9.730 0.130 -0.609 0.00 0.00 +0.349 C BRANCH 36 37 ATOM 37 C LIG 1 9.820 1.641 -0.488 0.00 0.00 +0.343 C ATOM 38 O LIG 1 9.760 2.438 -1.412 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 10.019 2.071 0.772 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 10.046 3.046 0.704 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 11