REMARK Name = BDB020362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.756 -0.534 1.533 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -2.261 -0.868 0.193 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -1.674 0.370 -0.513 0.00 0.00 +0.179 C ATOM 4 N LIG 1 -0.647 1.016 0.349 0.00 0.00 -0.286 N ATOM 5 C LIG 1 0.492 1.683 -0.101 0.00 0.00 +0.233 C ATOM 6 O LIG 1 1.126 2.422 0.663 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -1.085 1.287 1.731 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -1.741 0.071 2.407 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -6.394 -1.489 4.349 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -5.394 -2.023 3.340 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -5.887 -1.956 1.902 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -4.681 -1.730 1.174 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -3.853 -1.138 2.079 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -4.181 -1.181 3.332 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -6.590 -3.202 1.416 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -5.885 -4.383 1.141 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -6.557 -5.526 0.703 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.939 -5.503 0.531 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.653 -4.338 0.804 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.984 -3.197 1.248 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 -2.785 1.373 -0.936 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -3.769 0.867 -1.763 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -3.929 -0.130 -1.819 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -2.748 2.568 -0.641 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.879 1.693 -2.195 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -6.011 1.524 -1.234 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -7.257 0.387 -1.544 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -8.103 0.828 -0.127 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -7.444 1.807 0.585 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -6.229 2.199 -0.047 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 31 ATOM 31 C LIG 1 0.982 1.431 -1.558 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 2.452 1.569 -1.681 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 2.735 1.526 -2.657 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 3.237 0.622 -0.884 0.00 0.00 +0.054 C ATOM 35 C LIG 1 4.623 1.248 -0.670 0.00 0.00 +0.019 C ATOM 36 C LIG 1 5.540 0.320 0.125 0.00 0.00 +0.010 C ATOM 37 C LIG 1 5.687 -1.077 -0.509 0.00 0.00 -0.015 C ATOM 38 C LIG 1 6.507 -1.994 0.426 0.00 0.00 +0.091 C ATOM 39 N LIG 1 7.321 -2.799 -0.493 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 7.788 -1.837 -1.490 0.00 0.00 +0.085 C ATOM 41 C LIG 1 6.527 -1.045 -1.808 0.00 0.00 +0.023 C ATOM 42 C LIG 1 4.286 -1.679 -0.774 0.00 0.00 +0.010 C ATOM 43 C LIG 1 3.373 -0.743 -1.573 0.00 0.00 +0.019 C BRANCH 39 44 ATOM 44 C LIG 1 8.445 -3.465 0.176 0.00 0.00 +0.119 C BRANCH 44 45 ATOM 45 C LIG 1 8.004 -4.560 1.125 0.00 0.00 -0.033 A ATOM 46 C LIG 1 7.460 -5.754 0.627 0.00 0.00 +0.005 A ATOM 47 C LIG 1 7.063 -6.770 1.497 0.00 0.00 +0.000 A ATOM 48 C LIG 1 7.198 -6.600 2.874 0.00 0.00 +0.000 A ATOM 49 C LIG 1 7.724 -5.412 3.382 0.00 0.00 +0.000 A ATOM 50 C LIG 1 8.126 -4.397 2.513 0.00 0.00 +0.005 A ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 51 ATOM 51 C LIG 1 0.304 2.379 -2.571 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 0.651 3.872 -2.433 0.00 0.00 +0.003 C BRANCH 52 53 ATOM 53 C LIG 1 -0.313 4.640 -1.524 0.00 0.00 +0.017 C BRANCH 53 54 ATOM 54 C LIG 1 0.145 6.073 -1.248 0.00 0.00 +0.105 C BRANCH 54 55 ATOM 55 N LIG 1 0.016 6.884 -2.471 0.00 0.00 -0.195 NA ATOM 56 H LIG 1 0.623 6.614 -3.247 0.00 0.00 +0.148 HD BRANCH 55 57 ATOM 57 S LIG 1 -0.004 8.555 -2.297 0.00 0.00 +0.027 S ATOM 58 O LIG 1 0.265 9.091 -3.614 0.00 0.00 -0.158 OA ATOM 59 O LIG 1 0.806 8.907 -1.154 0.00 0.00 -0.158 OA ATOM 60 C LIG 1 -1.717 8.857 -1.923 0.00 0.00 +0.214 C ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 31 51 ENDBRANCH 5 31 TORSDOF 16