REMARK Name = BDB063785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.143 -0.934 -1.295 0.00 0.00 +0.109 A ATOM 2 C LIG 1 2.587 -1.011 -0.018 0.00 0.00 +0.030 A ATOM 3 C LIG 1 1.205 -0.877 0.145 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.375 -0.672 -0.961 0.00 0.00 +0.034 A ATOM 5 C LIG 1 0.950 -0.610 -2.240 0.00 0.00 +0.025 A ATOM 6 C LIG 1 2.332 -0.738 -2.412 0.00 0.00 +0.030 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.028 -0.533 -0.883 0.00 0.00 -0.282 N ATOM 8 H LIG 1 -1.501 -0.412 -1.770 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.813 -0.509 0.265 0.00 0.00 +0.258 C ATOM 10 O LIG 1 -1.394 -0.568 1.417 0.00 0.00 -0.271 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.317 -0.390 -0.049 0.00 0.00 +0.266 C ATOM 12 O LIG 1 -4.042 -0.031 1.131 0.00 0.00 -0.478 OA ATOM 13 C LIG 1 -5.396 0.023 0.936 0.00 0.00 +0.132 A ATOM 14 C LIG 1 -6.056 -0.662 -0.080 0.00 0.00 +0.059 A ATOM 15 C LIG 1 -7.440 -0.550 -0.231 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -8.185 0.245 0.655 0.00 0.00 -0.047 A ATOM 17 C LIG 1 -7.523 0.916 1.706 0.00 0.00 -0.044 A ATOM 18 C LIG 1 -8.279 1.767 2.691 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -9.677 0.343 0.478 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -5.266 -1.533 -0.971 0.00 0.00 +0.171 C ATOM 21 O LIG 1 -5.778 -2.102 -1.929 0.00 0.00 -0.292 OA ATOM 22 C LIG 1 -6.129 0.795 1.835 0.00 0.00 +0.050 A ATOM 23 C LIG 1 -3.821 -1.711 -0.609 0.00 0.00 +0.134 C ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 24 ATOM 24 S LIG 1 4.907 -1.090 -1.481 0.00 0.00 +0.075 S ATOM 25 O LIG 1 5.264 -2.364 -0.895 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 5.236 -0.771 -2.858 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 N LIG 1 5.491 0.193 -0.493 0.00 0.00 -0.203 N BRANCH 27 28 ATOM 28 C LIG 1 6.865 0.008 -0.093 0.00 0.00 +0.051 A ATOM 29 C LIG 1 7.920 0.053 -1.009 0.00 0.00 +0.025 A ATOM 30 C LIG 1 9.233 -0.111 -0.567 0.00 0.00 +0.002 A ATOM 31 C LIG 1 9.494 -0.315 0.788 0.00 0.00 +0.000 A ATOM 32 C LIG 1 8.442 -0.357 1.704 0.00 0.00 +0.002 A ATOM 33 C LIG 1 7.128 -0.195 1.263 0.00 0.00 +0.025 A ENDBRANCH 27 28 BRANCH 27 35 ATOM 34 C LIG 1 5.029 2.520 0.200 0.00 0.00 +0.026 C ATOM 35 C LIG 1 5.155 1.564 -0.978 0.00 0.00 +0.128 C ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 6