REMARK Name = BDB013526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.102 -0.896 -1.396 0.00 0.00 -0.172 NA ATOM 2 S LIG 1 -0.061 0.383 -1.085 0.00 0.00 +0.061 S ATOM 3 O LIG 1 0.596 0.742 -2.322 0.00 0.00 -0.153 OA ATOM 4 O LIG 1 -0.792 1.356 -0.299 0.00 0.00 -0.153 OA ATOM 5 C LIG 1 1.202 -0.283 -0.004 0.00 0.00 +0.109 A ATOM 6 C LIG 1 1.474 -1.655 0.141 0.00 0.00 -0.020 A ATOM 7 C LIG 1 2.475 -2.040 1.055 0.00 0.00 +0.009 A ATOM 8 C LIG 1 3.191 -1.096 1.809 0.00 0.00 -0.047 A ATOM 9 C LIG 1 2.889 0.258 1.659 0.00 0.00 +0.005 A ATOM 10 C LIG 1 0.771 -2.741 -0.637 0.00 0.00 +0.041 C ATOM 11 C LIG 1 -0.700 -2.989 -0.238 0.00 0.00 +0.006 C ATOM 12 C LIG 1 -0.820 -3.669 1.127 0.00 0.00 +0.009 C ATOM 13 C LIG 1 1.903 0.663 0.760 0.00 0.00 +0.029 A ATOM 14 C LIG 1 -1.562 -1.721 -0.279 0.00 0.00 +0.113 C ENDROOT BRANCH 1 15 ATOM 15 C LIG 1 -1.954 -0.834 -2.597 0.00 0.00 +0.144 C BRANCH 15 18 ATOM 16 C LIG 1 -2.926 0.222 -5.214 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -3.516 0.689 -3.910 0.00 0.00 -0.046 A ATOM 18 C LIG 1 -3.041 0.224 -2.664 0.00 0.00 -0.028 A ATOM 19 C LIG 1 -3.661 0.705 -1.496 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -4.701 1.654 -1.527 0.00 0.00 -0.039 A ATOM 21 C LIG 1 -5.144 2.104 -2.773 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -4.556 1.631 -3.947 0.00 0.00 +0.004 A BRANCH 20 23 ATOM 23 C LIG 1 -5.300 2.126 -0.200 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -6.198 1.055 0.423 0.00 0.00 -0.037 A ATOM 25 C LIG 1 -7.317 0.553 -0.271 0.00 0.00 +0.036 A ATOM 26 C LIG 1 -8.123 -0.418 0.341 0.00 0.00 +0.113 A ATOM 27 N LIG 1 -9.244 -1.060 -0.113 0.00 0.00 -0.129 NA ATOM 28 N LIG 1 -9.654 -1.893 0.836 0.00 0.00 -0.065 NA ATOM 29 N LIG 1 -8.805 -1.772 1.873 0.00 0.00 -0.247 N ATOM 30 C LIG 1 -9.025 -2.558 3.057 0.00 0.00 +0.175 C ATOM 31 C LIG 1 -7.812 -0.865 1.619 0.00 0.00 +0.089 A ATOM 32 C LIG 1 -6.712 -0.393 2.341 0.00 0.00 +0.030 A ATOM 33 C LIG 1 -5.913 0.573 1.714 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 C LIG 1 -6.024 3.481 -0.275 0.00 0.00 +0.133 C BRANCH 34 35 ATOM 35 C LIG 1 -6.377 4.029 1.079 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -7.474 4.437 1.421 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -5.331 4.117 1.918 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -5.707 4.535 2.722 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 20 23 ENDBRANCH 15 18 ENDBRANCH 1 15 BRANCH 8 39 ATOM 39 C LIG 1 4.266 -1.545 2.771 0.00 0.00 +0.036 C BRANCH 39 40 ATOM 40 C LIG 1 5.666 -1.006 2.457 0.00 0.00 +0.023 C BRANCH 40 41 ATOM 41 C LIG 1 6.186 -1.461 1.093 0.00 0.00 +0.108 C BRANCH 41 42 ATOM 42 N LIG 1 7.566 -1.079 0.895 0.00 0.00 -0.281 N ATOM 43 H LIG 1 8.315 -1.730 1.079 0.00 0.00 +0.152 HD ATOM 44 C LIG 1 7.942 0.184 0.553 0.00 0.00 +0.401 C ATOM 45 O LIG 1 7.178 1.115 0.355 0.00 0.00 -0.226 OA BRANCH 44 46 ATOM 46 O LIG 1 9.291 0.227 0.486 0.00 0.00 -0.445 OA BRANCH 46 47 ATOM 47 C LIG 1 9.975 1.458 0.136 0.00 0.00 +0.107 C ATOM 48 C LIG 1 9.714 2.556 1.172 0.00 0.00 +0.055 C ATOM 49 C LIG 1 11.467 1.096 0.169 0.00 0.00 +0.055 C ATOM 50 C LIG 1 9.613 1.912 -1.283 0.00 0.00 +0.055 C ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 8 39 TORSDOF 13