REMARK Name = BDB052947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.929 1.650 -0.273 0.00 0.00 +0.127 C ATOM 2 N LIG 1 -0.813 1.108 -1.646 0.00 0.00 -0.304 N ATOM 3 H LIG 1 0.131 1.168 -2.015 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.409 -0.022 -2.155 0.00 0.00 +0.245 C ATOM 5 O LIG 1 -0.801 -0.759 -2.925 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -2.832 -0.284 -1.897 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -3.781 0.539 -2.509 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -5.139 0.274 -2.324 0.00 0.00 +0.052 A ATOM 9 C LIG 1 -5.547 -0.799 -1.530 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -4.588 -1.599 -0.900 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.977 -2.732 -0.037 0.00 0.00 +0.245 C ATOM 12 O LIG 1 -4.518 -3.848 -0.272 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -5.827 -2.556 1.025 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -5.888 -3.396 1.586 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 -6.333 -1.324 1.625 0.00 0.00 +0.100 C ATOM 16 C LIG 1 -7.498 -1.638 2.568 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -5.245 -0.547 2.341 0.00 0.00 -0.027 A ATOM 18 C LIG 1 -4.957 0.767 1.938 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -3.944 1.514 2.553 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -3.233 0.947 3.616 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -3.515 -0.353 4.037 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -3.562 2.872 2.011 0.00 0.00 +0.195 C ATOM 23 O LIG 1 -2.272 2.796 1.395 0.00 0.00 -0.373 OA ATOM 24 C LIG 1 -4.507 -1.099 3.397 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -3.226 -1.377 -1.127 0.00 0.00 +0.026 A ATOM 26 C LIG 1 -2.315 2.217 0.085 0.00 0.00 +0.185 C ENDROOT BRANCH 8 27 ATOM 27 N LIG 1 -6.153 1.076 -2.959 0.00 0.00 -0.211 N ATOM 28 C LIG 1 -6.201 0.933 -4.436 0.00 0.00 +0.157 C BRANCH 27 29 ATOM 29 S LIG 1 -6.217 2.684 -2.371 0.00 0.00 +0.042 S ATOM 30 O LIG 1 -6.088 2.647 -0.927 0.00 0.00 -0.155 OA ATOM 31 O LIG 1 -5.332 3.499 -3.175 0.00 0.00 -0.155 OA ATOM 32 C LIG 1 -7.901 3.133 -2.733 0.00 0.00 +0.218 C ENDBRANCH 27 29 ENDBRANCH 8 27 BRANCH 1 33 ATOM 33 C LIG 1 -0.399 0.664 0.820 0.00 0.00 +0.138 C BRANCH 33 34 ATOM 34 O LIG 1 -1.267 -0.454 0.968 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 -2.028 -0.166 1.506 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 1.015 0.158 0.495 0.00 0.00 +0.046 C BRANCH 36 37 ATOM 37 C LIG 1 1.681 -0.655 1.629 0.00 0.00 +0.080 C BRANCH 37 40 ATOM 38 N LIG 1 3.677 -1.124 0.261 0.00 0.00 -0.296 N ATOM 39 H LIG 1 3.030 -1.202 -0.514 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 3.199 -0.614 1.442 0.00 0.00 +0.218 C ATOM 41 O LIG 1 3.942 -0.159 2.310 0.00 0.00 -0.275 OA BRANCH 38 42 ATOM 42 C LIG 1 5.035 -0.831 -0.128 0.00 0.00 +0.218 C BRANCH 42 43 ATOM 43 C LIG 1 5.052 0.527 -0.885 0.00 0.00 +0.244 C ATOM 44 N LIG 1 6.311 1.073 -1.044 0.00 0.00 -0.309 N ATOM 45 H LIG 1 7.112 0.465 -0.924 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 4.032 1.077 -1.307 0.00 0.00 -0.273 OA BRANCH 44 47 ATOM 47 C LIG 1 6.506 2.294 -1.786 0.00 0.00 +0.139 C BRANCH 47 48 ATOM 48 C LIG 1 7.834 2.913 -1.437 0.00 0.00 -0.030 A ATOM 49 C LIG 1 8.909 2.872 -2.336 0.00 0.00 +0.005 A ATOM 50 C LIG 1 10.141 3.431 -1.990 0.00 0.00 +0.000 A ATOM 51 C LIG 1 10.309 4.037 -0.745 0.00 0.00 +0.000 A ATOM 52 C LIG 1 9.248 4.080 0.158 0.00 0.00 +0.000 A ATOM 53 C LIG 1 8.018 3.519 -0.184 0.00 0.00 +0.005 A ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 54 ATOM 54 S LIG 1 5.624 -2.131 -1.261 0.00 0.00 -0.126 S BRANCH 54 56 ATOM 55 C LIG 1 6.681 -3.486 0.924 0.00 0.00 +0.019 C ATOM 56 C LIG 1 5.590 -3.581 -0.139 0.00 0.00 +0.043 C ATOM 57 C LIG 1 5.779 -4.840 -0.983 0.00 0.00 +0.019 C ENDBRANCH 54 56 ENDBRANCH 42 54 ENDBRANCH 38 42 ENDBRANCH 37 40 BRANCH 37 58 ATOM 58 C LIG 1 1.134 -2.086 1.877 0.00 0.00 -0.005 C ATOM 59 C LIG 1 1.020 -2.976 0.637 0.00 0.00 +0.008 C ATOM 60 C LIG 1 1.932 -2.817 2.966 0.00 0.00 +0.008 C ENDBRANCH 37 58 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 14