REMARK Name = BDB030163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.028 0.102 -1.086 0.00 0.00 +0.047 S ATOM 2 O LIG 1 -1.145 -1.340 -1.157 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 -0.907 0.790 0.180 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -0.118 0.338 -3.669 0.00 0.00 +0.034 C ATOM 5 C LIG 1 0.285 0.669 -2.225 0.00 0.00 +0.149 C BRANCH 5 6 ATOM 6 C LIG 1 1.666 0.049 -1.833 0.00 0.00 +0.015 C ATOM 7 C LIG 1 2.154 0.558 -0.459 0.00 0.00 +0.007 C ATOM 8 C LIG 1 3.539 0.035 -0.081 0.00 0.00 +0.023 C ATOM 9 C LIG 1 4.579 0.350 -1.155 0.00 0.00 +0.076 C ATOM 10 C LIG 1 4.126 -0.204 -2.503 0.00 0.00 +0.023 C ATOM 11 C LIG 1 2.749 0.325 -2.898 0.00 0.00 +0.007 C BRANCH 9 12 ATOM 12 N LIG 1 5.875 -0.193 -0.795 0.00 0.00 -0.278 N ATOM 13 H LIG 1 6.073 -1.174 -0.936 0.00 0.00 +0.152 HD ATOM 14 C LIG 1 6.723 0.441 0.062 0.00 0.00 +0.401 C ATOM 15 O LIG 1 6.566 1.570 0.498 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 7.748 -0.393 0.349 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 8.805 0.018 1.253 0.00 0.00 +0.107 C ATOM 18 C LIG 1 8.262 0.276 2.663 0.00 0.00 +0.055 C ATOM 19 C LIG 1 9.760 -1.184 1.309 0.00 0.00 +0.055 C ATOM 20 C LIG 1 9.572 1.226 0.705 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 N LIG 1 -2.437 0.747 -1.807 0.00 0.00 -0.112 NA ATOM 22 H LIG 1 -2.630 1.674 -1.393 0.00 0.00 +0.171 HD BRANCH 21 23 ATOM 23 N LIG 1 -3.669 -0.154 -1.650 0.00 0.00 -0.228 N ATOM 24 H LIG 1 -3.476 -1.159 -1.695 0.00 0.00 +0.171 HD ATOM 25 C LIG 1 -4.669 0.338 -0.830 0.00 0.00 +0.262 C ATOM 26 O LIG 1 -4.699 1.520 -0.491 0.00 0.00 -0.269 OA BRANCH 25 27 ATOM 27 C LIG 1 -5.712 -0.609 -0.356 0.00 0.00 +0.075 A ATOM 28 C LIG 1 -5.716 -1.960 -0.703 0.00 0.00 +0.154 A ATOM 29 F LIG 1 -4.749 -2.461 -1.488 0.00 0.00 -0.203 F ATOM 30 C LIG 1 -6.722 -2.802 -0.233 0.00 0.00 +0.077 A ATOM 31 CL LIG 1 -6.731 -4.470 -0.663 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -7.732 -2.303 0.589 0.00 0.00 +0.033 A ATOM 33 C LIG 1 -7.748 -0.949 0.955 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -6.731 -0.110 0.474 0.00 0.00 +0.026 A BRANCH 33 35 ATOM 35 C LIG 1 -8.812 -0.459 1.817 0.00 0.00 +0.089 A ATOM 36 N LIG 1 -9.826 -1.266 2.283 0.00 0.00 -0.236 NA ATOM 37 C LIG 1 -10.587 -0.491 3.023 0.00 0.00 +0.199 A ATOM 38 N LIG 1 -10.108 0.784 3.056 0.00 0.00 -0.339 N ATOM 39 C LIG 1 -10.687 1.894 3.768 0.00 0.00 +0.150 C ATOM 40 C LIG 1 -8.975 0.827 2.291 0.00 0.00 +0.115 A ENDBRANCH 33 35 ENDBRANCH 25 27 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 9