REMARK Name = BDB043632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.125 1.524 0.210 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.121 1.816 1.250 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.962 2.720 1.684 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.710 0.865 2.067 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.647 -0.341 1.855 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 2.452 1.488 3.209 0.00 0.00 +0.261 C BRANCH 6 7 ATOM 7 S LIG 1 3.664 0.427 3.956 0.00 0.00 -0.016 S ATOM 8 O LIG 1 2.973 -0.448 4.893 0.00 0.00 -0.173 OA ATOM 9 O LIG 1 4.713 1.298 4.470 0.00 0.00 -0.173 OA BRANCH 7 10 ATOM 10 C LIG 1 4.399 -0.624 2.726 0.00 0.00 +0.242 C BRANCH 10 11 ATOM 11 C LIG 1 4.745 0.094 1.460 0.00 0.00 +0.175 C ATOM 12 O LIG 1 4.570 1.311 1.323 0.00 0.00 -0.294 OA BRANCH 11 13 ATOM 13 C LIG 1 5.352 -0.710 0.299 0.00 0.00 +0.148 C BRANCH 13 14 ATOM 14 N LIG 1 6.620 -0.071 -0.042 0.00 0.00 -0.271 N ATOM 15 H LIG 1 6.622 0.725 -0.664 0.00 0.00 +0.153 HD ATOM 16 C LIG 1 7.716 -0.152 0.758 0.00 0.00 +0.401 C ATOM 17 O LIG 1 7.785 -0.827 1.773 0.00 0.00 -0.226 OA BRANCH 16 18 ATOM 18 O LIG 1 8.682 0.641 0.253 0.00 0.00 -0.445 OA BRANCH 18 19 ATOM 19 C LIG 1 9.984 0.720 0.891 0.00 0.00 +0.107 C ATOM 20 C LIG 1 10.706 -0.631 0.820 0.00 0.00 +0.055 C ATOM 21 C LIG 1 9.878 1.242 2.328 0.00 0.00 +0.055 C ATOM 22 C LIG 1 10.771 1.742 0.056 0.00 0.00 +0.055 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 BRANCH 13 23 ATOM 23 C LIG 1 5.422 -2.240 0.465 0.00 0.00 +0.065 C BRANCH 23 24 ATOM 24 C LIG 1 5.613 -2.958 -0.855 0.00 0.00 -0.045 A ATOM 25 C LIG 1 6.880 -3.055 -1.443 0.00 0.00 +0.004 A ATOM 26 C LIG 1 7.038 -3.688 -2.677 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.936 -4.237 -3.332 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.674 -4.153 -2.751 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.511 -3.513 -1.522 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 13 23 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 C LIG 1 -1.229 1.117 0.857 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 O LIG 1 -1.473 2.053 1.934 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 -2.233 1.682 2.431 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 -2.384 1.215 -0.147 0.00 0.00 +0.129 C BRANCH 33 36 ATOM 34 N LIG 1 -4.782 1.351 -0.315 0.00 0.00 -0.304 N ATOM 35 H LIG 1 -4.613 1.358 -1.317 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 -3.735 1.008 0.504 0.00 0.00 +0.216 C ATOM 37 O LIG 1 -3.874 0.609 1.655 0.00 0.00 -0.276 OA BRANCH 34 38 ATOM 38 C LIG 1 -6.175 1.155 0.081 0.00 0.00 +0.162 C BRANCH 38 39 ATOM 39 C LIG 1 -6.663 -0.063 -0.733 0.00 0.00 +0.234 C ATOM 40 N LIG 1 -7.614 -0.830 -0.104 0.00 0.00 -0.310 N ATOM 41 H LIG 1 -7.623 -0.827 0.908 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -6.267 -0.295 -1.877 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 C LIG 1 -8.170 -2.001 -0.747 0.00 0.00 +0.144 C BRANCH 43 44 ATOM 44 C LIG 1 -9.474 -2.377 -0.123 0.00 0.00 +0.027 A ATOM 45 C LIG 1 -9.601 -3.231 0.957 0.00 0.00 +0.124 A ATOM 46 N LIG 1 -10.773 -3.479 1.554 0.00 0.00 -0.218 NA ATOM 47 C LIG 1 -11.862 -2.857 1.058 0.00 0.00 +0.128 A ATOM 48 C LIG 1 -13.178 -3.134 1.713 0.00 0.00 +0.088 C ATOM 49 N LIG 1 -11.857 -2.040 -0.009 0.00 0.00 -0.240 NA ATOM 50 C LIG 1 -10.655 -1.815 -0.568 0.00 0.00 +0.121 A BRANCH 45 51 ATOM 51 N LIG 1 -8.504 -3.870 1.537 0.00 0.00 -0.343 N ATOM 52 H LIG 1 -8.002 -4.444 0.869 0.00 0.00 +0.144 HD ATOM 53 H LIG 1 -8.880 -4.448 2.290 0.00 0.00 +0.144 HD ENDBRANCH 45 51 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 38 39 BRANCH 38 54 ATOM 54 C LIG 1 -7.022 2.409 -0.246 0.00 0.00 +0.015 C ATOM 55 C LIG 1 -8.477 2.253 0.201 0.00 0.00 +0.010 C BRANCH 54 57 ATOM 56 C LIG 1 -6.269 3.742 1.844 0.00 0.00 +0.004 C ATOM 57 C LIG 1 -6.425 3.715 0.331 0.00 0.00 +0.002 C ENDBRANCH 54 57 ENDBRANCH 38 54 ENDBRANCH 34 38 ENDBRANCH 33 36 ENDBRANCH 30 33 ENDBRANCH 1 30 BRANCH 1 58 ATOM 58 C LIG 1 0.611 0.543 -0.879 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 1.878 1.008 -1.638 0.00 0.00 -0.009 C ATOM 60 C LIG 1 1.614 2.245 -2.530 0.00 0.00 +0.003 C ATOM 61 C LIG 1 1.633 1.956 -4.034 0.00 0.00 +0.000 C ATOM 62 C LIG 1 0.955 0.633 -4.361 0.00 0.00 +0.000 C ATOM 63 C LIG 1 1.638 -0.545 -3.671 0.00 0.00 +0.000 C ATOM 64 C LIG 1 2.478 -0.143 -2.460 0.00 0.00 +0.003 C ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 24