REMARK Name = BDB057755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.357 -0.783 0.823 0.00 0.00 -0.060 C ATOM 2 C LIG 1 -0.211 -0.790 0.468 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 1.278 -0.747 0.073 0.00 0.00 -0.012 C ATOM 4 C LIG 1 2.445 -0.664 -0.195 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 3.862 -0.495 -0.521 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 4.297 0.842 -0.257 0.00 0.00 -0.362 OA BRANCH 6 7 ATOM 7 C LIG 1 4.710 1.075 1.114 0.00 0.00 +0.148 C ATOM 8 C LIG 1 5.810 2.190 1.124 0.00 0.00 +0.133 C ATOM 9 C LIG 1 4.978 3.438 1.228 0.00 0.00 -0.021 A ATOM 10 C LIG 1 3.697 3.132 1.702 0.00 0.00 -0.040 A ATOM 11 C LIG 1 2.760 4.127 1.931 0.00 0.00 +0.004 A ATOM 12 C LIG 1 3.128 5.451 1.672 0.00 0.00 +0.000 A ATOM 13 C LIG 1 4.413 5.760 1.205 0.00 0.00 +0.000 A ATOM 14 C LIG 1 5.354 4.752 0.985 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.545 1.658 1.944 0.00 0.00 +0.069 C BRANCH 8 16 ATOM 16 N LIG 1 6.627 2.152 -0.071 0.00 0.00 -0.304 N ATOM 17 H LIG 1 6.086 2.310 -0.914 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 7.686 1.273 -0.127 0.00 0.00 +0.235 C ATOM 19 O LIG 1 8.155 0.755 0.886 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C LIG 1 8.314 1.081 -1.525 0.00 0.00 +0.172 C ATOM 21 N LIG 1 9.281 -0.022 -1.578 0.00 0.00 -0.278 N ATOM 22 C LIG 1 8.887 -1.251 -1.017 0.00 0.00 +0.238 C ATOM 23 O LIG 1 7.702 -1.572 -0.943 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 9.818 -0.127 -2.924 0.00 0.00 +0.178 C ATOM 25 S LIG 1 8.475 0.404 -4.049 0.00 0.00 -0.139 S ATOM 26 C LIG 1 7.360 0.914 -2.699 0.00 0.00 +0.102 C BRANCH 22 27 ATOM 27 C LIG 1 10.070 -2.169 -0.568 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 N LIG 1 11.110 -1.317 0.044 0.00 0.00 -0.302 N ATOM 29 H LIG 1 10.784 -0.694 0.771 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 12.229 -0.927 -0.654 0.00 0.00 +0.230 C ATOM 31 O LIG 1 12.487 -1.358 -1.777 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 13.220 -0.020 0.105 0.00 0.00 +0.137 C ATOM 33 C LIG 1 14.155 -0.904 0.930 0.00 0.00 +0.034 C BRANCH 32 34 ATOM 34 N LIG 1 12.577 0.950 1.008 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 12.021 0.500 1.730 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 11.852 2.002 0.322 0.00 0.00 +0.101 C ENDBRANCH 32 34 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 9.678 -3.345 0.394 0.00 0.00 -0.011 C ATOM 38 C LIG 1 10.959 -4.059 0.894 0.00 0.00 +0.013 C ATOM 39 C LIG 1 8.894 -2.857 1.627 0.00 0.00 +0.013 C ATOM 40 C LIG 1 8.841 -4.405 -0.354 0.00 0.00 +0.013 C ENDBRANCH 27 37 ENDBRANCH 22 27 ENDBRANCH 18 20 ENDBRANCH 8 16 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 41 ATOM 41 C LIG 1 -2.733 -0.737 1.323 0.00 0.00 +0.249 C BRANCH 41 42 ATOM 42 O LIG 1 -3.667 -0.313 0.329 0.00 0.00 -0.362 OA BRANCH 42 44 ATOM 43 C LIG 1 -5.530 -1.246 -1.054 0.00 0.00 +0.133 C ATOM 44 C LIG 1 -4.021 -1.329 -0.625 0.00 0.00 +0.148 C ATOM 45 C LIG 1 -3.189 -1.170 -1.919 0.00 0.00 +0.069 C ATOM 46 C LIG 1 -4.171 -0.619 -2.913 0.00 0.00 -0.040 A ATOM 47 C LIG 1 -3.890 -0.166 -4.194 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -4.950 0.270 -4.995 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -6.265 0.238 -4.514 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -6.539 -0.229 -3.228 0.00 0.00 +0.006 A ATOM 51 C LIG 1 -5.481 -0.647 -2.428 0.00 0.00 -0.021 A BRANCH 43 53 ATOM 52 C LIG 1 -6.434 0.731 0.185 0.00 0.00 +0.235 C ATOM 53 N LIG 1 -6.423 -0.619 -0.092 0.00 0.00 -0.304 N ATOM 54 H LIG 1 -6.840 -1.227 0.599 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 -5.875 1.591 -0.491 0.00 0.00 -0.274 OA BRANCH 52 58 ATOM 56 C LIG 1 -9.300 -0.232 1.915 0.00 0.00 +0.238 C ATOM 57 N LIG 1 -7.972 0.086 2.140 0.00 0.00 -0.278 N ATOM 58 C LIG 1 -7.172 1.137 1.482 0.00 0.00 +0.172 C ATOM 59 C LIG 1 -6.133 1.643 2.484 0.00 0.00 +0.102 C ATOM 60 S LIG 1 -5.702 0.193 3.478 0.00 0.00 -0.139 S ATOM 61 C LIG 1 -7.307 -0.589 3.231 0.00 0.00 +0.178 C ATOM 62 O LIG 1 -9.815 -1.181 2.527 0.00 0.00 -0.274 OA BRANCH 56 63 ATOM 63 C LIG 1 -10.162 0.633 0.962 0.00 0.00 +0.164 C BRANCH 63 65 ATOM 64 C LIG 1 -10.675 -0.828 -0.987 0.00 0.00 +0.230 C ATOM 65 N LIG 1 -11.017 -0.309 0.238 0.00 0.00 -0.302 N ATOM 66 H LIG 1 -11.613 -0.937 0.778 0.00 0.00 +0.150 HD ATOM 67 O LIG 1 -9.716 -0.421 -1.637 0.00 0.00 -0.274 OA BRANCH 64 68 ATOM 68 C LIG 1 -11.594 -1.975 -1.470 0.00 0.00 +0.137 C ATOM 69 C LIG 1 -12.114 -1.654 -2.868 0.00 0.00 +0.034 C BRANCH 68 71 ATOM 70 C LIG 1 -13.285 -3.507 -0.613 0.00 0.00 +0.101 C ATOM 71 N LIG 1 -12.698 -2.179 -0.495 0.00 0.00 -0.309 NA ATOM 72 H LIG 1 -13.414 -1.474 -0.662 0.00 0.00 +0.122 HD ENDBRANCH 68 71 ENDBRANCH 64 68 ENDBRANCH 63 65 BRANCH 63 73 ATOM 73 C LIG 1 -11.032 1.701 1.715 0.00 0.00 -0.011 C ATOM 74 C LIG 1 -11.990 1.072 2.747 0.00 0.00 +0.013 C ATOM 75 C LIG 1 -10.152 2.728 2.453 0.00 0.00 +0.013 C ATOM 76 C LIG 1 -11.881 2.479 0.686 0.00 0.00 +0.013 C ENDBRANCH 63 73 ENDBRANCH 56 63 ENDBRANCH 52 58 ENDBRANCH 43 53 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 21