REMARK Name = BDB034939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.287 0.541 0.659 0.00 0.00 -0.005 A ATOM 2 C LIG 1 0.369 0.757 -0.418 0.00 0.00 -0.011 A ATOM 3 C LIG 1 -1.031 0.715 -0.156 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.936 0.965 -1.215 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.502 1.226 -2.511 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.146 1.240 -2.783 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.485 0.418 1.153 0.00 0.00 +0.071 A ATOM 8 C LIG 1 -0.578 0.177 2.187 0.00 0.00 +0.026 A ATOM 9 C LIG 1 0.771 1.009 -1.755 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.787 0.235 1.942 0.00 0.00 +0.008 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -2.900 0.394 1.450 0.00 0.00 -0.104 N ATOM 12 C LIG 1 -3.377 1.590 2.014 0.00 0.00 +0.425 C ATOM 13 O LIG 1 -2.801 2.669 1.989 0.00 0.00 -0.224 OA BRANCH 11 14 ATOM 14 S LIG 1 -3.531 -1.126 1.805 0.00 0.00 +0.084 S ATOM 15 O LIG 1 -2.933 -2.116 0.932 0.00 0.00 -0.149 OA ATOM 16 O LIG 1 -3.503 -1.306 3.244 0.00 0.00 -0.149 OA BRANCH 14 17 ATOM 17 C LIG 1 -5.231 -1.010 1.290 0.00 0.00 +0.109 A ATOM 18 C LIG 1 -6.262 -1.073 2.223 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -7.593 -0.978 1.793 0.00 0.00 +0.026 A ATOM 20 C LIG 1 -7.926 -0.829 0.434 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -6.859 -0.800 -0.484 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -5.524 -0.896 -0.067 0.00 0.00 +0.030 A BRANCH 20 23 ATOM 23 N LIG 1 -9.286 -0.712 0.003 0.00 0.00 -0.202 N ATOM 24 C LIG 1 -9.687 -0.425 -1.290 0.00 0.00 +0.258 C ATOM 25 O LIG 1 -9.059 -0.202 -2.310 0.00 0.00 -0.269 OA ATOM 26 C LIG 1 -11.145 -0.389 -1.294 0.00 0.00 +0.050 A ATOM 27 C LIG 1 -11.574 -0.646 -0.013 0.00 0.00 +0.050 A ATOM 28 C LIG 1 -12.917 -0.683 0.315 0.00 0.00 +0.014 A ATOM 29 C LIG 1 -13.836 -0.446 -0.713 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -13.396 -0.182 -2.026 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -12.032 -0.151 -2.329 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -10.393 -0.847 0.820 0.00 0.00 +0.258 C ATOM 33 O LIG 1 -10.508 -1.089 2.009 0.00 0.00 -0.269 OA ENDBRANCH 20 23 ENDBRANCH 14 17 ENDBRANCH 11 14 BRANCH 12 34 ATOM 34 O LIG 1 -4.586 1.535 2.598 0.00 0.00 -0.465 OA ATOM 35 H LIG 1 -4.715 2.453 2.913 0.00 0.00 +0.297 HD ENDBRANCH 12 34 ENDBRANCH 7 11 BRANCH 1 36 ATOM 36 C LIG 1 2.803 0.636 0.477 0.00 0.00 +0.274 C BRANCH 36 37 ATOM 37 S LIG 1 3.483 -1.005 0.336 0.00 0.00 +0.014 S ATOM 38 O LIG 1 3.018 -1.578 -0.917 0.00 0.00 -0.168 OA ATOM 39 O LIG 1 3.317 -1.746 1.572 0.00 0.00 -0.168 OA BRANCH 37 40 ATOM 40 C LIG 1 5.235 -0.748 0.105 0.00 0.00 +0.090 A ATOM 41 C LIG 1 5.733 -0.524 -1.176 0.00 0.00 +0.029 A ATOM 42 C LIG 1 7.112 -0.365 -1.369 0.00 0.00 +0.026 A ATOM 43 C LIG 1 8.021 -0.426 -0.298 0.00 0.00 +0.045 A ATOM 44 C LIG 1 7.485 -0.668 0.980 0.00 0.00 +0.026 A ATOM 45 C LIG 1 6.108 -0.843 1.183 0.00 0.00 +0.029 A BRANCH 43 46 ATOM 46 N LIG 1 9.427 -0.266 -0.501 0.00 0.00 -0.202 N ATOM 47 C LIG 1 10.053 -0.230 -1.733 0.00 0.00 +0.258 C ATOM 48 O LIG 1 9.624 -0.327 -2.869 0.00 0.00 -0.269 OA ATOM 49 C LIG 1 11.481 -0.059 -1.488 0.00 0.00 +0.050 A ATOM 50 C LIG 1 11.667 0.015 -0.126 0.00 0.00 +0.050 A ATOM 51 C LIG 1 12.921 0.184 0.432 0.00 0.00 +0.014 A ATOM 52 C LIG 1 14.007 0.278 -0.443 0.00 0.00 +0.001 A ATOM 53 C LIG 1 13.817 0.200 -1.838 0.00 0.00 +0.001 A ATOM 54 C LIG 1 12.537 0.030 -2.377 0.00 0.00 +0.014 A ATOM 55 C LIG 1 10.358 -0.100 0.508 0.00 0.00 +0.258 C ATOM 56 O LIG 1 10.241 -0.003 1.717 0.00 0.00 -0.269 OA ENDBRANCH 43 46 ENDBRANCH 37 40 ENDBRANCH 36 37 BRANCH 36 58 ATOM 57 O LIG 1 4.025 1.015 2.576 0.00 0.00 -0.248 OA ATOM 58 C LIG 1 3.489 1.419 1.560 0.00 0.00 +0.334 C BRANCH 58 59 ATOM 59 O LIG 1 3.437 2.753 1.333 0.00 0.00 -0.479 OA ATOM 60 H LIG 1 3.863 3.162 2.119 0.00 0.00 +0.295 HD ENDBRANCH 58 59 ENDBRANCH 36 58 ENDBRANCH 1 36 TORSDOF 11