REMARK Name = BDB055009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.299 0.689 2.557 0.00 0.00 +0.016 A ATOM 2 C LIG 1 2.044 0.443 3.115 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.895 0.508 2.321 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.984 0.830 0.960 0.00 0.00 +0.033 A ATOM 5 C LIG 1 2.237 1.092 0.409 0.00 0.00 +0.024 A ATOM 6 C LIG 1 3.388 1.024 1.203 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.212 0.848 0.226 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -1.077 0.630 0.716 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -0.408 1.178 -1.102 0.00 0.00 +0.231 C ATOM 10 O LIG 1 0.442 1.561 -1.899 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -1.859 0.939 -1.548 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 -2.801 1.038 -0.407 0.00 0.00 -0.293 NA ATOM 13 C LIG 1 -4.114 0.472 -0.749 0.00 0.00 +0.097 C ATOM 14 C LIG 1 -5.070 1.075 0.284 0.00 0.00 +0.090 C ATOM 15 C LIG 1 -4.305 2.283 0.847 0.00 0.00 +0.029 C ATOM 16 C LIG 1 -3.101 2.438 -0.067 0.00 0.00 +0.085 C BRANCH 14 17 ATOM 17 C LIG 1 -6.390 1.452 -0.383 0.00 0.00 +0.220 C ATOM 18 N LIG 1 -7.320 0.437 -0.621 0.00 0.00 -0.301 N ATOM 19 C LIG 1 -8.508 0.794 -1.401 0.00 0.00 +0.108 C ATOM 20 C LIG 1 -9.732 -0.030 -1.014 0.00 0.00 +0.019 C ATOM 21 C LIG 1 -9.428 -1.522 -1.050 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -8.231 -1.831 -0.159 0.00 0.00 +0.019 C ATOM 23 C LIG 1 -7.016 -0.995 -0.549 0.00 0.00 +0.108 C ATOM 24 O LIG 1 -6.608 2.620 -0.715 0.00 0.00 -0.275 OA ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 S LIG 1 4.756 0.582 3.576 0.00 0.00 -0.048 S BRANCH 25 32 ATOM 26 C LIG 1 6.676 -1.776 1.144 0.00 0.00 +0.153 A ATOM 27 C LIG 1 6.495 -3.042 1.808 0.00 0.00 +0.105 A ATOM 28 N LIG 1 5.808 -3.057 2.983 0.00 0.00 -0.234 N ATOM 29 C LIG 1 5.748 -4.341 3.456 0.00 0.00 +0.113 A ATOM 30 C LIG 1 6.394 -5.162 2.559 0.00 0.00 +0.022 A ATOM 31 N LIG 1 5.269 -1.985 3.567 0.00 0.00 -0.139 NA ATOM 32 C LIG 1 5.461 -0.888 2.906 0.00 0.00 +0.214 A ATOM 33 C LIG 1 6.871 -4.338 1.511 0.00 0.00 +0.033 A ATOM 34 N LIG 1 6.161 -0.747 1.740 0.00 0.00 -0.203 NA BRANCH 26 35 ATOM 35 N LIG 1 7.386 -1.718 -0.038 0.00 0.00 -0.281 N ATOM 36 H LIG 1 7.854 -2.566 -0.318 0.00 0.00 +0.155 HD BRANCH 35 42 ATOM 37 C LIG 1 8.729 1.220 -3.777 0.00 0.00 +0.065 C ATOM 38 C LIG 1 8.122 0.597 -2.583 0.00 0.00 +0.035 A ATOM 39 N LIG 1 7.179 1.228 -1.822 0.00 0.00 -0.280 N ATOM 40 H LIG 1 6.778 2.151 -1.955 0.00 0.00 +0.189 HD ATOM 41 N LIG 1 6.751 0.499 -0.784 0.00 0.00 -0.158 NA ATOM 42 C LIG 1 7.445 -0.638 -0.847 0.00 0.00 +0.146 A ATOM 43 C LIG 1 8.312 -0.624 -1.974 0.00 0.00 +0.068 A ENDBRANCH 35 42 ENDBRANCH 26 35 ENDBRANCH 25 32 ENDBRANCH 1 25 TORSDOF 8