REMARK Name = BDB019498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.349 0.584 2.722 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -0.540 -0.052 1.512 0.00 0.00 +0.073 A ATOM 3 C LIG 1 0.711 -0.580 1.135 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.788 -1.249 -0.113 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -0.361 -1.430 -0.901 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -1.604 -0.931 -0.505 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.629 -0.306 2.215 0.00 0.00 -0.023 A ATOM 8 C LIG 1 3.044 -0.746 2.369 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -1.687 -0.230 0.710 0.00 0.00 +0.036 A ATOM 10 C LIG 1 0.949 0.462 3.138 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.801 -1.132 -1.341 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -3.627 -0.054 -1.699 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -4.768 -0.245 -2.487 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -5.117 -1.524 -2.936 0.00 0.00 -0.033 A ATOM 15 C LIG 1 -4.295 -2.604 -2.589 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -3.156 -2.410 -1.802 0.00 0.00 +0.009 A BRANCH 14 17 ATOM 17 C LIG 1 -6.343 -1.733 -3.802 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 N LIG 1 -7.285 -2.728 -3.260 0.00 0.00 -0.304 NA ATOM 19 C LIG 1 -7.934 -2.244 -2.039 0.00 0.00 +0.104 C ATOM 20 C LIG 1 -8.297 -3.059 -4.264 0.00 0.00 +0.104 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 21 ATOM 21 C LIG 1 2.057 -1.765 -0.669 0.00 0.00 +0.245 C ATOM 22 N LIG 1 3.087 -0.858 -0.724 0.00 0.00 -0.307 N ATOM 23 H LIG 1 2.884 0.122 -0.554 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 2.115 -2.906 -1.106 0.00 0.00 -0.270 OA BRANCH 22 25 ATOM 25 C LIG 1 4.347 -1.162 -1.366 0.00 0.00 +0.149 C BRANCH 25 26 ATOM 26 C LIG 1 5.468 -0.586 -0.562 0.00 0.00 +0.075 A ATOM 27 C LIG 1 5.566 0.903 -0.496 0.00 0.00 +0.257 A ATOM 28 O LIG 1 4.745 1.633 -1.045 0.00 0.00 -0.267 OA ATOM 29 N LIG 1 6.611 1.420 0.229 0.00 0.00 -0.326 N ATOM 30 H LIG 1 6.654 2.431 0.267 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 7.528 0.668 0.924 0.00 0.00 +0.019 A ATOM 32 C LIG 1 8.566 1.404 1.712 0.00 0.00 +0.063 C ATOM 33 C LIG 1 7.441 -0.669 0.871 0.00 0.00 +0.067 A ATOM 34 C LIG 1 6.412 -1.302 0.075 0.00 0.00 +0.132 A BRANCH 34 35 ATOM 35 O LIG 1 6.407 -2.681 0.092 0.00 0.00 -0.495 OA ATOM 36 C LIG 1 7.383 -3.222 -0.799 0.00 0.00 +0.277 C ENDBRANCH 34 35 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 1 37 ATOM 37 S LIG 1 -1.440 1.659 3.487 0.00 0.00 +0.061 S ATOM 38 O LIG 1 -0.995 1.708 4.870 0.00 0.00 -0.152 OA ATOM 39 O LIG 1 -2.774 1.198 3.158 0.00 0.00 -0.152 OA BRANCH 37 40 ATOM 40 C LIG 1 -1.220 3.317 2.772 0.00 0.00 +0.112 C ATOM 41 C LIG 1 -0.077 4.111 3.367 0.00 0.00 +0.034 C ATOM 42 C LIG 1 -1.499 4.453 3.728 0.00 0.00 +0.034 C BRANCH 40 43 ATOM 43 C LIG 1 -1.560 3.423 1.319 0.00 0.00 +0.058 C BRANCH 43 45 ATOM 44 C LIG 1 -3.571 4.645 0.431 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -3.025 3.566 1.006 0.00 0.00 -0.032 C ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 37 40 ENDBRANCH 1 37 TORSDOF 11