REMARK Name = BDB064148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.787 2.869 -0.656 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.050 2.490 0.735 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.297 2.097 1.223 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.610 2.336 2.389 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.134 3.178 1.635 0.00 0.00 +0.140 C ATOM 6 C LIG 1 1.024 3.624 0.749 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.331 3.915 -0.577 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.527 0.807 -0.980 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.448 0.690 0.027 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.361 1.695 -1.549 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.700 1.633 -2.728 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.015 -0.311 -1.764 0.00 0.00 +0.141 C BRANCH 12 17 ATOM 13 C LIG 1 4.580 -2.226 -0.166 0.00 0.00 +0.010 A ATOM 14 C LIG 1 4.274 -0.900 0.168 0.00 0.00 +0.050 A ATOM 15 CL LIG 1 5.283 0.043 1.210 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 3.126 -0.285 -0.348 0.00 0.00 +0.027 A ATOM 17 C LIG 1 2.245 -0.978 -1.198 0.00 0.00 -0.011 A ATOM 18 C LIG 1 2.584 -2.293 -1.562 0.00 0.00 +0.046 A ATOM 19 CL LIG 1 1.627 -3.203 -2.680 0.00 0.00 -0.083 Cl ATOM 20 C LIG 1 3.728 -2.911 -1.044 0.00 0.00 +0.030 A BRANCH 13 23 ATOM 21 C LIG 1 7.625 -2.094 -1.230 0.00 0.00 +0.067 C ATOM 22 C LIG 1 7.080 -2.879 -0.092 0.00 0.00 +0.053 A ATOM 23 C LIG 1 5.764 -2.912 0.344 0.00 0.00 +0.043 A ATOM 24 S LIG 1 5.625 -3.957 1.700 0.00 0.00 -0.075 S ATOM 25 C LIG 1 7.304 -4.275 1.606 0.00 0.00 +0.156 A ATOM 26 N LIG 1 7.955 -3.671 0.637 0.00 0.00 -0.252 NA ENDBRANCH 13 23 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 1.665 4.783 1.251 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 2.374 5.030 0.632 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -3.247 1.341 0.237 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 -4.773 1.317 0.601 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -5.562 0.682 -0.569 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -5.127 0.535 1.877 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -5.285 2.766 0.761 0.00 0.00 +0.013 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -2.679 0.034 -0.132 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -2.711 -0.215 -1.112 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -2.425 -0.957 0.794 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -2.425 -0.780 2.003 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -2.114 -2.315 0.253 0.00 0.00 +0.133 C ATOM 39 C LIG 1 -2.793 -2.846 -1.003 0.00 0.00 +0.033 C ATOM 40 C LIG 1 -3.217 -3.364 0.337 0.00 0.00 +0.033 C BRANCH 38 41 ATOM 41 C LIG 1 -0.776 -2.765 0.543 0.00 0.00 +0.079 C ATOM 42 N LIG 1 0.306 -3.127 0.754 0.00 0.00 -0.195 NA ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 3 29 TORSDOF 10