REMARK Name = BDB055012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.620 -1.652 -0.522 0.00 0.00 +0.016 A ATOM 2 C LIG 1 2.109 -2.839 -1.050 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.771 -2.917 -1.451 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -0.078 -1.811 -1.331 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.432 -0.628 -0.796 0.00 0.00 +0.024 A ATOM 6 C LIG 1 1.770 -0.552 -0.386 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.410 -1.977 -1.759 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -1.652 -2.900 -2.094 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -2.432 -1.038 -1.742 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -2.345 0.122 -1.347 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.761 -1.607 -2.268 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 -4.707 -1.979 -1.212 0.00 0.00 -0.293 NA ATOM 13 C LIG 1 -5.324 -0.851 -0.506 0.00 0.00 +0.097 C ATOM 14 C LIG 1 -5.645 -1.364 0.901 0.00 0.00 +0.090 C ATOM 15 C LIG 1 -5.331 -2.858 0.827 0.00 0.00 +0.029 C ATOM 16 C LIG 1 -4.225 -2.921 -0.211 0.00 0.00 +0.085 C BRANCH 14 17 ATOM 17 C LIG 1 -7.071 -1.057 1.337 0.00 0.00 +0.220 C ATOM 18 N LIG 1 -7.407 0.271 1.503 0.00 0.00 -0.301 N ATOM 19 C LIG 1 -8.748 0.650 1.914 0.00 0.00 +0.108 C ATOM 20 C LIG 1 -8.777 2.164 1.769 0.00 0.00 +0.020 C ATOM 21 C LIG 1 -7.334 2.558 2.059 0.00 0.00 +0.020 C ATOM 22 C LIG 1 -6.538 1.435 1.405 0.00 0.00 +0.108 C ATOM 23 O LIG 1 -7.887 -1.952 1.561 0.00 0.00 -0.275 OA ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 24 ATOM 24 S LIG 1 4.315 -1.595 0.018 0.00 0.00 -0.048 S BRANCH 24 31 ATOM 25 C LIG 1 6.556 1.427 -0.937 0.00 0.00 +0.153 A ATOM 26 C LIG 1 6.093 1.711 -2.269 0.00 0.00 +0.105 A ATOM 27 N LIG 1 5.109 0.925 -2.787 0.00 0.00 -0.234 N ATOM 28 C LIG 1 4.810 1.348 -4.054 0.00 0.00 +0.113 A ATOM 29 C LIG 1 5.617 2.425 -4.350 0.00 0.00 +0.022 A ATOM 30 N LIG 1 4.532 -0.094 -2.148 0.00 0.00 -0.139 NA ATOM 31 C LIG 1 4.985 -0.281 -0.950 0.00 0.00 +0.214 A ATOM 32 C LIG 1 6.435 2.657 -3.216 0.00 0.00 +0.033 A ATOM 33 N LIG 1 5.974 0.438 -0.330 0.00 0.00 -0.203 NA BRANCH 25 34 ATOM 34 N LIG 1 7.559 2.190 -0.384 0.00 0.00 -0.281 N ATOM 35 H LIG 1 7.957 2.921 -0.955 0.00 0.00 +0.155 HD BRANCH 34 41 ATOM 36 C LIG 1 8.895 0.733 4.194 0.00 0.00 +0.065 C ATOM 37 C LIG 1 8.711 1.356 2.867 0.00 0.00 +0.035 A ATOM 38 N LIG 1 9.487 2.385 2.421 0.00 0.00 -0.280 N ATOM 39 H LIG 1 10.255 2.843 2.901 0.00 0.00 +0.189 HD ATOM 40 N LIG 1 9.162 2.812 1.192 0.00 0.00 -0.158 NA ATOM 41 C LIG 1 8.140 2.031 0.821 0.00 0.00 +0.146 A ATOM 42 C LIG 1 7.823 1.105 1.843 0.00 0.00 +0.068 A ENDBRANCH 34 41 ENDBRANCH 25 34 ENDBRANCH 24 31 ENDBRANCH 1 24 TORSDOF 8