REMARK Name = BDB035966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.180 2.597 0.722 0.00 0.00 +0.192 A ATOM 2 C LIG 1 -1.697 1.286 0.630 0.00 0.00 +0.106 A ATOM 3 C LIG 1 -3.061 1.456 0.804 0.00 0.00 +0.173 A ATOM 4 C LIG 1 -3.997 0.414 0.817 0.00 0.00 +0.055 A ATOM 5 C LIG 1 -3.524 -0.904 0.626 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -2.155 -1.094 0.431 0.00 0.00 +0.003 A ATOM 7 C LIG 1 -1.396 -2.338 0.138 0.00 0.00 +0.080 C ATOM 8 C LIG 1 0.026 -1.831 0.369 0.00 0.00 +0.234 C ATOM 9 O LIG 1 0.045 -0.404 0.145 0.00 0.00 -0.491 OA ATOM 10 O LIG 1 -3.333 2.782 0.936 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 -1.260 -0.021 0.420 0.00 0.00 +0.138 A ATOM 12 N LIG 1 -2.154 3.506 0.848 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 0.143 3.022 0.628 0.00 0.00 -0.196 N ATOM 14 H LIG 1 0.205 4.040 0.579 0.00 0.00 +0.175 HD BRANCH 13 15 ATOM 15 S LIG 1 1.264 2.510 1.782 0.00 0.00 +0.077 S ATOM 16 O LIG 1 1.800 3.698 2.414 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 0.697 1.450 2.592 0.00 0.00 -0.150 OA BRANCH 15 20 ATOM 18 C LIG 1 3.906 -0.119 0.205 0.00 0.00 +0.061 A ATOM 19 C LIG 1 2.906 0.470 0.983 0.00 0.00 +0.047 A ATOM 20 C LIG 1 2.555 1.813 0.780 0.00 0.00 +0.151 A ATOM 21 C LIG 1 3.216 2.596 -0.177 0.00 0.00 +0.147 A ATOM 22 C LIG 1 4.225 2.000 -0.942 0.00 0.00 +0.048 A ATOM 23 C LIG 1 4.567 0.654 -0.755 0.00 0.00 +0.018 A BRANCH 18 24 ATOM 24 C LIG 1 4.201 -1.562 0.409 0.00 0.00 +0.339 C ATOM 25 O LIG 1 3.485 -2.312 1.053 0.00 0.00 -0.245 OA BRANCH 24 27 ATOM 26 C LIG 1 5.725 -3.272 -0.043 0.00 0.00 +0.280 C ATOM 27 O LIG 1 5.360 -1.901 -0.208 0.00 0.00 -0.464 OA ENDBRANCH 24 27 ENDBRANCH 18 24 BRANCH 21 28 ATOM 28 O LIG 1 2.809 3.893 -0.327 0.00 0.00 -0.493 OA ATOM 29 C LIG 1 3.639 4.762 -1.090 0.00 0.00 +0.277 C ENDBRANCH 21 28 ENDBRANCH 15 20 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 5 30 ATOM 30 C LIG 1 -4.506 -2.050 0.610 0.00 0.00 +0.179 C BRANCH 30 31 ATOM 31 N LIG 1 -5.294 -2.062 -0.615 0.00 0.00 -0.267 N ATOM 32 N LIG 1 -6.542 -1.546 -0.622 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 -6.957 -1.740 -1.876 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -5.993 -2.390 -2.666 0.00 0.00 +0.041 A ATOM 35 C LIG 1 -4.928 -2.595 -1.821 0.00 0.00 +0.108 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8