REMARK Name = BDB058533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.815 -0.324 -3.193 0.00 0.00 -0.060 C ATOM 2 C LIG 1 -0.743 0.117 -2.879 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 0.599 0.727 -2.439 0.00 0.00 -0.012 C ATOM 4 C LIG 1 1.621 1.235 -2.067 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 2.838 1.892 -1.589 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 2.722 2.221 -0.204 0.00 0.00 -0.362 OA BRANCH 6 7 ATOM 7 C LIG 1 3.031 1.135 0.689 0.00 0.00 +0.146 C ATOM 8 C LIG 1 1.739 0.723 1.393 0.00 0.00 +0.040 C BRANCH 7 9 ATOM 9 C LIG 1 4.080 1.610 1.718 0.00 0.00 +0.188 C BRANCH 9 10 ATOM 10 C LIG 1 5.455 1.714 1.022 0.00 0.00 +0.239 C ATOM 11 N LIG 1 6.242 0.577 0.967 0.00 0.00 -0.295 N ATOM 12 C LIG 1 7.614 0.637 0.432 0.00 0.00 +0.098 C ATOM 13 C LIG 1 8.277 -0.627 1.003 0.00 0.00 +0.026 C ATOM 14 C LIG 1 7.112 -1.587 1.210 0.00 0.00 +0.021 C ATOM 15 C LIG 1 6.008 -0.663 1.692 0.00 0.00 +0.108 C ATOM 16 O LIG 1 5.815 2.757 0.469 0.00 0.00 -0.273 OA BRANCH 12 17 ATOM 17 C LIG 1 7.615 0.706 -1.104 0.00 0.00 +0.170 C BRANCH 17 18 ATOM 18 N LIG 1 8.940 0.716 -1.675 0.00 0.00 -0.218 N ATOM 19 C LIG 1 9.567 -0.181 -2.490 0.00 0.00 +0.214 A ATOM 20 N LIG 1 10.786 0.247 -2.724 0.00 0.00 -0.101 NA ATOM 21 N LIG 1 10.908 1.430 -2.037 0.00 0.00 -0.022 NA ATOM 22 N LIG 1 9.786 1.724 -1.393 0.00 0.00 -0.043 NA BRANCH 19 23 ATOM 23 S LIG 1 8.831 -1.620 -3.103 0.00 0.00 -0.049 S BRANCH 23 24 ATOM 24 C LIG 1 10.036 -2.813 -2.544 0.00 0.00 +0.016 A ATOM 25 C LIG 1 11.306 -2.891 -3.126 0.00 0.00 +0.015 A ATOM 26 C LIG 1 12.228 -3.842 -2.684 0.00 0.00 +0.001 A ATOM 27 C LIG 1 11.881 -4.730 -1.668 0.00 0.00 +0.000 A ATOM 28 C LIG 1 10.613 -4.670 -1.093 0.00 0.00 +0.001 A ATOM 29 C LIG 1 9.691 -3.716 -1.532 0.00 0.00 +0.015 A ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 9 10 BRANCH 9 30 ATOM 30 N LIG 1 3.751 2.931 2.251 0.00 0.00 -0.301 N ATOM 31 H LIG 1 3.638 3.651 1.543 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 4.184 3.312 3.501 0.00 0.00 +0.230 C ATOM 33 O LIG 1 4.694 2.522 4.295 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 3.981 4.809 3.812 0.00 0.00 +0.137 C ATOM 35 C LIG 1 5.217 5.574 3.346 0.00 0.00 +0.034 C BRANCH 34 36 ATOM 36 N LIG 1 3.797 5.023 5.263 0.00 0.00 -0.309 NA ATOM 37 H LIG 1 4.502 4.455 5.746 0.00 0.00 +0.122 HD ATOM 38 C LIG 1 2.478 4.585 5.708 0.00 0.00 +0.101 C ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 9 30 ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 39 ATOM 39 C LIG 1 -3.147 -0.824 -3.544 0.00 0.00 +0.249 C BRANCH 39 40 ATOM 40 O LIG 1 -3.560 -1.865 -2.657 0.00 0.00 -0.362 OA BRANCH 40 41 ATOM 41 C LIG 1 -3.917 -1.426 -1.328 0.00 0.00 +0.146 C ATOM 42 C LIG 1 -3.415 -2.513 -0.378 0.00 0.00 +0.040 C BRANCH 41 43 ATOM 43 C LIG 1 -5.446 -1.214 -1.175 0.00 0.00 +0.188 C BRANCH 43 44 ATOM 44 C LIG 1 -5.882 0.130 -1.791 0.00 0.00 +0.239 C ATOM 45 N LIG 1 -5.622 1.313 -1.119 0.00 0.00 -0.295 N ATOM 46 C LIG 1 -4.943 1.550 0.172 0.00 0.00 +0.098 C ATOM 47 C LIG 1 -4.253 2.901 -0.085 0.00 0.00 +0.026 C ATOM 48 C LIG 1 -5.274 3.654 -0.929 0.00 0.00 +0.021 C ATOM 49 C LIG 1 -5.828 2.568 -1.837 0.00 0.00 +0.108 C ATOM 50 O LIG 1 -6.399 0.154 -2.916 0.00 0.00 -0.273 OA BRANCH 46 51 ATOM 51 C LIG 1 -5.913 1.682 1.370 0.00 0.00 +0.170 C BRANCH 51 52 ATOM 52 N LIG 1 -6.228 0.440 2.033 0.00 0.00 -0.218 N ATOM 53 C LIG 1 -7.398 -0.019 2.570 0.00 0.00 +0.214 A ATOM 54 N LIG 1 -7.155 -1.147 3.197 0.00 0.00 -0.101 NA ATOM 55 N LIG 1 -5.809 -1.377 3.054 0.00 0.00 -0.022 NA ATOM 56 N LIG 1 -5.227 -0.395 2.381 0.00 0.00 -0.043 NA BRANCH 53 57 ATOM 57 S LIG 1 -8.914 0.808 2.549 0.00 0.00 -0.049 S BRANCH 57 58 ATOM 58 C LIG 1 -9.281 0.764 0.806 0.00 0.00 +0.016 A ATOM 59 C LIG 1 -9.195 -0.411 0.052 0.00 0.00 +0.015 A ATOM 60 C LIG 1 -9.492 -0.390 -1.311 0.00 0.00 +0.001 A ATOM 61 C LIG 1 -9.882 0.797 -1.929 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -9.989 1.966 -1.182 0.00 0.00 +0.001 A ATOM 63 C LIG 1 -9.695 1.949 0.182 0.00 0.00 +0.015 A ENDBRANCH 57 58 ENDBRANCH 53 57 ENDBRANCH 51 52 ENDBRANCH 46 51 ENDBRANCH 43 44 BRANCH 43 65 ATOM 64 C LIG 1 -6.647 -3.399 -1.200 0.00 0.00 +0.230 C ATOM 65 N LIG 1 -6.194 -2.280 -1.852 0.00 0.00 -0.301 N ATOM 66 H LIG 1 -6.180 -2.251 -2.866 0.00 0.00 +0.150 HD ATOM 67 O LIG 1 -6.626 -3.507 0.025 0.00 0.00 -0.274 OA BRANCH 64 68 ATOM 68 C LIG 1 -7.199 -4.502 -2.131 0.00 0.00 +0.137 C ATOM 69 C LIG 1 -8.619 -4.147 -2.555 0.00 0.00 +0.034 C BRANCH 68 71 ATOM 70 C LIG 1 -5.878 -6.386 -1.354 0.00 0.00 +0.101 C ATOM 71 N LIG 1 -7.217 -5.810 -1.439 0.00 0.00 -0.309 NA ATOM 72 H LIG 1 -7.538 -5.635 -0.479 0.00 0.00 +0.122 HD ENDBRANCH 68 71 ENDBRANCH 64 68 ENDBRANCH 43 65 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 25