REMARK Name = BDB053522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.212 -0.091 -0.462 0.00 0.00 +0.120 A ATOM 2 N LIG 1 2.082 0.951 -0.304 0.00 0.00 -0.263 N ATOM 3 H LIG 1 1.863 1.936 -0.242 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 3.370 0.588 -0.221 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 3.352 -0.750 -0.347 0.00 0.00 +0.094 A ATOM 6 C LIG 1 2.014 -1.208 -0.507 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.588 -1.542 -0.313 0.00 0.00 +0.004 A ATOM 8 C LIG 1 5.802 -0.946 0.062 0.00 0.00 +0.034 A ATOM 9 C LIG 1 6.978 -1.695 0.100 0.00 0.00 +0.049 A ATOM 10 C LIG 1 6.967 -3.043 -0.247 0.00 0.00 +0.024 A ATOM 11 C LIG 1 5.770 -3.650 -0.623 0.00 0.00 +0.002 A ATOM 12 C LIG 1 4.587 -2.904 -0.654 0.00 0.00 +0.010 A BRANCH 9 13 ATOM 13 N LIG 1 8.206 -1.065 0.443 0.00 0.00 -0.216 N ATOM 14 H LIG 1 8.808 -1.544 1.111 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 9.125 -0.388 -0.805 0.00 0.00 +0.072 S ATOM 16 O LIG 1 8.970 -1.178 -2.008 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 10.438 -0.154 -0.239 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 8.361 1.194 -1.047 0.00 0.00 +0.108 A ATOM 19 C LIG 1 8.723 2.266 -0.224 0.00 0.00 +0.029 A ATOM 20 C LIG 1 8.136 3.515 -0.428 0.00 0.00 +0.002 A ATOM 21 C LIG 1 7.201 3.690 -1.450 0.00 0.00 +0.000 A ATOM 22 C LIG 1 6.854 2.620 -2.278 0.00 0.00 +0.002 A ATOM 23 C LIG 1 7.440 1.368 -2.084 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 24 ATOM 24 N LIG 1 -0.125 0.118 -0.564 0.00 0.00 -0.285 N ATOM 25 H LIG 1 -0.502 1.039 -0.370 0.00 0.00 +0.155 HD BRANCH 24 29 ATOM 26 C LIG 1 -1.475 -4.326 0.774 0.00 0.00 +0.088 C ATOM 27 C LIG 1 -1.812 -2.986 0.199 0.00 0.00 +0.130 A ATOM 28 N LIG 1 -0.820 -2.086 0.106 0.00 0.00 -0.217 NA ATOM 29 C LIG 1 -1.124 -0.877 -0.390 0.00 0.00 +0.129 A ATOM 30 C LIG 1 -2.412 -0.575 -0.794 0.00 0.00 +0.087 A ATOM 31 C LIG 1 -3.374 -1.550 -0.637 0.00 0.00 +0.124 A ATOM 32 N LIG 1 -3.089 -2.759 -0.144 0.00 0.00 -0.218 NA BRANCH 31 33 ATOM 33 N LIG 1 -4.706 -1.353 -1.014 0.00 0.00 -0.329 N ATOM 34 H LIG 1 -5.157 -2.242 -0.786 0.00 0.00 +0.147 HD BRANCH 33 35 ATOM 35 C LIG 1 -5.369 -0.234 -0.344 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 C LIG 1 -6.858 -0.255 -0.685 0.00 0.00 +0.034 C BRANCH 36 37 ATOM 37 C LIG 1 -7.627 1.012 -0.277 0.00 0.00 +0.086 C BRANCH 37 38 ATOM 38 N LIG 1 -8.091 1.047 1.119 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 -6.995 1.198 2.099 0.00 0.00 +0.112 C ATOM 40 C LIG 1 -7.436 1.914 3.386 0.00 0.00 +0.175 C ATOM 41 O LIG 1 -7.860 3.260 3.139 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 -8.518 3.418 1.874 0.00 0.00 +0.175 C ATOM 43 C LIG 1 -9.107 2.109 1.325 0.00 0.00 +0.112 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 11