REMARK Name = BDB054089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.084 -2.952 -0.085 0.00 0.00 +0.162 C ATOM 2 C LIG 1 1.321 -1.419 0.003 0.00 0.00 +0.237 C ATOM 3 O LIG 1 0.725 -0.788 0.887 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 2.075 -0.755 -0.934 0.00 0.00 -0.288 N ATOM 5 C LIG 1 3.214 -1.200 -1.731 0.00 0.00 +0.162 C ATOM 6 C LIG 1 3.144 -0.312 -2.972 0.00 0.00 +0.033 C ATOM 7 C LIG 1 2.624 1.016 -2.433 0.00 0.00 +0.021 C ATOM 8 C LIG 1 4.593 -1.049 -1.029 0.00 0.00 +0.234 C ATOM 9 O LIG 1 5.648 -1.310 -1.599 0.00 0.00 -0.274 OA ATOM 10 N LIG 1 4.594 -0.710 0.312 0.00 0.00 -0.302 N ATOM 11 H LIG 1 5.372 -1.221 0.733 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 4.872 0.712 0.621 0.00 0.00 +0.169 C ATOM 13 C LIG 1 4.001 1.230 1.775 0.00 0.00 +0.112 C ATOM 14 S LIG 1 3.924 3.062 1.724 0.00 0.00 -0.091 S ATOM 15 S LIG 1 2.282 3.532 2.864 0.00 0.00 -0.091 S ATOM 16 C LIG 1 0.825 2.933 1.911 0.00 0.00 +0.109 C ATOM 17 C LIG 1 0.517 3.477 0.501 0.00 0.00 +0.148 C ATOM 18 C LIG 1 -0.469 4.659 0.552 0.00 0.00 +0.231 C ATOM 19 O LIG 1 -0.064 5.821 0.504 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 -1.809 4.421 0.616 0.00 0.00 -0.305 N ATOM 21 H LIG 1 -2.370 5.260 0.465 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 -2.517 3.151 0.726 0.00 0.00 +0.200 C ATOM 23 C LIG 1 -2.759 2.424 -0.613 0.00 0.00 +0.231 C ATOM 24 O LIG 1 -1.902 2.384 -1.496 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 -3.910 1.705 -0.797 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -3.960 1.257 -1.714 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -5.200 1.869 -0.121 0.00 0.00 +0.165 C ATOM 28 C LIG 1 -6.082 0.600 0.025 0.00 0.00 +0.237 C ATOM 29 O LIG 1 -7.299 0.742 0.209 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 -5.535 -0.656 0.170 0.00 0.00 -0.288 N ATOM 31 C LIG 1 -4.129 -1.130 0.077 0.00 0.00 +0.162 C ATOM 32 C LIG 1 -4.191 -2.388 0.943 0.00 0.00 +0.033 C ATOM 33 C LIG 1 -5.547 -2.983 0.606 0.00 0.00 +0.021 C ATOM 34 C LIG 1 -3.768 -1.313 -1.433 0.00 0.00 +0.234 C ATOM 35 O LIG 1 -4.371 -0.658 -2.296 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 -2.731 -2.066 -1.884 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -2.622 -2.010 -2.897 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -1.796 -2.981 -1.223 0.00 0.00 +0.159 C ATOM 39 C LIG 1 -0.486 -2.993 -2.048 0.00 0.00 +0.234 C ATOM 40 O LIG 1 -0.485 -2.810 -3.267 0.00 0.00 -0.274 OA ATOM 41 C LIG 1 -6.428 -1.751 0.522 0.00 0.00 +0.109 C ATOM 42 C LIG 1 1.746 0.625 -1.253 0.00 0.00 +0.109 C ATOM 43 N LIG 1 0.705 -3.322 -1.454 0.00 0.00 -0.302 N ATOM 44 H LIG 1 1.438 -3.302 -2.149 0.00 0.00 +0.150 HD ENDROOT BRANCH 12 45 ATOM 45 C LIG 1 6.361 0.801 1.025 0.00 0.00 +0.235 C ATOM 46 N LIG 1 6.949 2.032 0.857 0.00 0.00 -0.305 N ATOM 47 H LIG 1 6.505 2.703 0.237 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 6.945 -0.166 1.512 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 8.368 2.217 1.109 0.00 0.00 +0.199 C BRANCH 49 50 ATOM 50 C LIG 1 8.732 3.691 1.283 0.00 0.00 +0.228 C ATOM 51 O LIG 1 9.881 4.117 1.198 0.00 0.00 -0.274 OA ATOM 52 N LIG 1 7.700 4.528 1.610 0.00 0.00 -0.328 N ATOM 53 H LIG 1 6.853 4.152 2.016 0.00 0.00 +0.145 HD ATOM 54 H LIG 1 7.954 5.475 1.863 0.00 0.00 +0.145 HD ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 12 45 BRANCH 1 56 ATOM 55 C LIG 1 3.387 -4.199 -0.172 0.00 0.00 +0.009 C ATOM 56 C LIG 1 2.081 -3.933 0.566 0.00 0.00 +0.012 C ATOM 57 C LIG 1 2.359 -3.558 2.025 0.00 0.00 +0.009 C ENDBRANCH 1 56 BRANCH 17 58 ATOM 58 N LIG 1 1.670 3.865 -0.349 0.00 0.00 -0.319 NA ATOM 59 H LIG 1 1.287 4.266 -1.211 0.00 0.00 +0.119 HD ATOM 60 H LIG 1 2.106 4.673 0.113 0.00 0.00 +0.119 HD ENDBRANCH 17 58 BRANCH 27 61 ATOM 61 C LIG 1 -6.040 2.979 -0.815 0.00 0.00 +0.086 C BRANCH 61 62 ATOM 62 C LIG 1 -5.497 4.354 -0.599 0.00 0.00 +0.038 A ATOM 63 N LIG 1 -5.936 5.187 0.403 0.00 0.00 -0.348 N ATOM 64 H LIG 1 -6.677 4.997 1.067 0.00 0.00 +0.166 HD ATOM 65 C LIG 1 -5.184 6.325 0.350 0.00 0.00 +0.196 A ATOM 66 N LIG 1 -4.309 6.276 -0.627 0.00 0.00 -0.244 NA ATOM 67 C LIG 1 -4.545 5.090 -1.272 0.00 0.00 +0.133 A ENDBRANCH 61 62 ENDBRANCH 27 61 BRANCH 38 68 ATOM 68 C LIG 1 -2.371 -4.409 -1.222 0.00 0.00 +0.041 C BRANCH 68 69 ATOM 69 C LIG 1 -1.658 -5.354 -0.253 0.00 0.00 +0.098 C BRANCH 69 70 ATOM 70 C LIG 1 -2.438 -6.628 -0.026 0.00 0.00 +0.211 C ATOM 71 O LIG 1 -3.594 -6.811 -0.380 0.00 0.00 -0.276 OA ATOM 72 N LIG 1 -1.766 -7.589 0.669 0.00 0.00 -0.329 N ATOM 73 H LIG 1 -0.757 -7.585 0.784 0.00 0.00 +0.145 HD ATOM 74 H LIG 1 -2.240 -8.482 0.753 0.00 0.00 +0.145 HD ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 38 68 TORSDOF 10