REMARK Name = BDB045106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.797 -1.328 -0.029 0.00 0.00 +0.166 C ENDROOT BRANCH 1 6 ATOM 2 N LIG 1 -5.446 -0.337 -1.728 0.00 0.00 -0.178 NA ATOM 3 C LIG 1 -4.245 -0.065 -2.583 0.00 0.00 +0.128 C ATOM 4 C LIG 1 -2.949 -0.400 -1.830 0.00 0.00 +0.125 C ATOM 5 N LIG 1 -2.995 -1.714 -1.179 0.00 0.00 -0.298 N ATOM 6 C LIG 1 -1.965 -2.248 -0.424 0.00 0.00 +0.235 C ATOM 7 O LIG 1 -1.984 -3.418 -0.027 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -4.170 -2.531 -1.483 0.00 0.00 +0.125 C ATOM 9 C LIG 1 -5.476 -1.760 -1.223 0.00 0.00 +0.128 C BRANCH 2 11 ATOM 10 C LIG 1 -7.434 0.574 -0.125 0.00 0.00 +0.215 C ATOM 11 S LIG 1 -5.729 0.868 -0.552 0.00 0.00 +0.029 S ATOM 12 O LIG 1 -5.649 2.151 -1.217 0.00 0.00 -0.158 OA ATOM 13 O LIG 1 -4.889 0.576 0.590 0.00 0.00 -0.158 OA ENDBRANCH 2 11 ENDBRANCH 1 6 BRANCH 1 14 ATOM 14 N LIG 1 0.435 -2.160 -0.036 0.00 0.00 -0.178 NA ATOM 15 H LIG 1 0.319 -3.094 0.369 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 S LIG 1 1.315 -2.200 -1.459 0.00 0.00 +0.059 S ATOM 17 O LIG 1 2.074 -3.430 -1.450 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 0.435 -1.856 -2.555 0.00 0.00 -0.153 OA BRANCH 16 19 ATOM 19 C LIG 1 2.456 -0.860 -1.210 0.00 0.00 +0.106 A ATOM 20 C LIG 1 3.658 -1.097 -0.536 0.00 0.00 +0.037 A ATOM 21 C LIG 1 4.590 -0.060 -0.375 0.00 0.00 -0.016 A ATOM 22 C LIG 1 4.301 1.224 -0.894 0.00 0.00 -0.018 A ATOM 23 C LIG 1 5.241 2.256 -0.736 0.00 0.00 +0.008 A ATOM 24 C LIG 1 6.452 2.024 -0.083 0.00 0.00 +0.001 A ATOM 25 C LIG 1 6.738 0.760 0.426 0.00 0.00 +0.001 A ATOM 26 C LIG 1 3.086 1.440 -1.566 0.00 0.00 +0.010 A ATOM 27 C LIG 1 5.811 -0.275 0.285 0.00 0.00 +0.008 A ATOM 28 C LIG 1 2.168 0.401 -1.733 0.00 0.00 +0.029 A ENDBRANCH 16 19 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.062 -0.774 1.378 0.00 0.00 +0.065 C BRANCH 29 30 ATOM 30 C LIG 1 -0.125 0.365 1.710 0.00 0.00 -0.045 A ATOM 31 C LIG 1 1.125 0.105 2.290 0.00 0.00 +0.015 A ATOM 32 C LIG 1 2.023 1.147 2.540 0.00 0.00 +0.014 A ATOM 33 C LIG 1 1.666 2.462 2.226 0.00 0.00 +0.011 A ATOM 34 C LIG 1 0.418 2.729 1.659 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -0.471 1.686 1.399 0.00 0.00 +0.004 A BRANCH 32 36 ATOM 36 C LIG 1 3.356 0.841 3.138 0.00 0.00 +0.116 C ATOM 37 N LIG 1 3.521 -0.252 3.810 0.00 0.00 -0.285 NA ATOM 38 H LIG 1 4.473 -0.288 4.176 0.00 0.00 +0.188 HD BRANCH 36 39 ATOM 39 N LIG 1 4.404 1.699 2.961 0.00 0.00 -0.343 N ATOM 40 H LIG 1 4.375 2.201 2.077 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 5.314 1.268 3.068 0.00 0.00 +0.144 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 9