REMARK Name = BDB014932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.506 -5.549 -1.300 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -4.867 -4.977 -0.133 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -4.979 -5.538 0.703 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.595 -4.485 -0.160 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.269 -3.600 -1.164 0.00 0.00 -0.281 N ATOM 6 C LIG 1 -1.857 -3.185 -1.262 0.00 0.00 +0.149 C ATOM 7 C LIG 1 -1.724 -1.772 -0.803 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -0.588 -0.994 -0.461 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.957 0.253 -0.145 0.00 0.00 -0.155 NA ATOM 10 N LIG 1 -2.298 0.263 -0.226 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -2.803 -0.921 -0.656 0.00 0.00 +0.048 A ATOM 12 C LIG 1 -4.221 -1.300 -0.893 0.00 0.00 +0.074 C ATOM 13 C LIG 1 -4.248 -2.625 -1.694 0.00 0.00 +0.116 C ATOM 14 O LIG 1 -2.811 -4.860 0.709 0.00 0.00 -0.253 OA ENDROOT BRANCH 10 15 ATOM 15 C LIG 1 -3.021 1.490 0.107 0.00 0.00 +0.111 C ATOM 16 C LIG 1 -2.962 2.470 -1.081 0.00 0.00 +0.049 C ATOM 17 C LIG 1 -3.369 3.878 -0.688 0.00 0.00 +0.168 C ATOM 18 S LIG 1 -2.196 4.605 0.446 0.00 0.00 -0.031 S ATOM 19 O LIG 1 -1.150 5.231 -0.338 0.00 0.00 -0.174 OA ATOM 20 O LIG 1 -2.959 5.365 1.417 0.00 0.00 -0.174 OA ATOM 21 C LIG 1 -1.501 3.186 1.282 0.00 0.00 +0.168 C ATOM 22 C LIG 1 -2.552 2.096 1.450 0.00 0.00 +0.049 C ENDBRANCH 10 15 BRANCH 8 23 ATOM 23 N LIG 1 0.669 -1.494 -0.485 0.00 0.00 -0.296 N ATOM 24 H LIG 1 0.792 -2.474 -0.729 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 1.914 -0.923 -0.133 0.00 0.00 +0.069 A ATOM 26 C LIG 1 3.073 -1.698 -0.281 0.00 0.00 +0.145 A ATOM 27 F LIG 1 2.963 -2.956 -0.740 0.00 0.00 -0.204 F ATOM 28 C LIG 1 4.338 -1.210 0.031 0.00 0.00 +0.049 A ATOM 29 C LIG 1 4.487 0.098 0.507 0.00 0.00 -0.004 A ATOM 30 C LIG 1 3.345 0.904 0.681 0.00 0.00 +0.027 A ATOM 31 C LIG 1 2.077 0.381 0.342 0.00 0.00 +0.036 A BRANCH 29 32 ATOM 32 C LIG 1 5.823 0.565 0.814 0.00 0.00 +0.020 A ATOM 33 C LIG 1 6.436 1.644 0.215 0.00 0.00 +0.116 A ATOM 34 N LIG 1 7.685 1.722 0.762 0.00 0.00 -0.274 N ATOM 35 C LIG 1 8.706 2.694 0.460 0.00 0.00 +0.172 C ATOM 36 N LIG 1 7.932 0.758 1.669 0.00 0.00 -0.179 NA ATOM 37 C LIG 1 6.803 0.044 1.687 0.00 0.00 +0.142 A ENDBRANCH 29 32 BRANCH 30 38 ATOM 38 C LIG 1 3.425 2.316 1.211 0.00 0.00 +0.372 C ATOM 39 F LIG 1 3.815 3.209 0.259 0.00 0.00 -0.204 F ATOM 40 F LIG 1 2.229 2.783 1.678 0.00 0.00 -0.204 F ENDBRANCH 30 38 ENDBRANCH 23 25 ENDBRANCH 8 23 TORSDOF 5