REMARK Name = BDB041614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.974 1.789 1.371 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.739 1.532 0.915 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.462 0.346 0.352 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.442 -0.642 0.252 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.748 -0.432 0.736 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -3.986 0.836 1.287 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.155 0.120 -0.132 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.894 1.035 -0.047 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.971 2.147 0.442 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.051 0.403 -0.699 0.00 0.00 +0.043 A ATOM 11 C LIG 1 1.676 -0.860 -1.148 0.00 0.00 -0.004 A ATOM 12 C LIG 1 2.590 -1.677 -1.795 0.00 0.00 +0.013 A ATOM 13 C LIG 1 3.883 -1.169 -2.005 0.00 0.00 +0.020 A ATOM 14 C LIG 1 4.262 0.116 -1.546 0.00 0.00 -0.032 A ATOM 15 C LIG 1 3.323 0.912 -0.875 0.00 0.00 +0.018 A ATOM 16 C LIG 1 0.244 -1.099 -0.806 0.00 0.00 +0.152 C BRANCH 12 17 ATOM 17 S LIG 1 2.110 -3.292 -2.372 0.00 0.00 -0.128 S ATOM 18 C LIG 1 3.415 -4.305 -1.621 0.00 0.00 +0.090 C ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 5.665 0.636 -1.786 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 N LIG 1 6.397 0.897 -0.541 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 7.565 1.757 -0.796 0.00 0.00 +0.085 C ATOM 22 C LIG 1 8.662 1.657 0.273 0.00 0.00 +0.015 C ATOM 23 C LIG 1 8.081 1.324 1.638 0.00 0.00 +0.002 C ATOM 24 C LIG 1 7.268 0.028 1.585 0.00 0.00 +0.015 C ATOM 25 C LIG 1 6.772 -0.322 0.176 0.00 0.00 +0.085 C ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 3 7 BRANCH 5 26 ATOM 26 C LIG 1 -4.878 -1.567 0.663 0.00 0.00 +0.049 C ATOM 27 C LIG 1 -4.428 -3.017 1.021 0.00 0.00 +0.174 C ATOM 28 O LIG 1 -5.648 -3.226 1.782 0.00 0.00 -0.378 OA ATOM 29 C LIG 1 -5.786 -1.782 1.911 0.00 0.00 +0.174 C BRANCH 26 30 ATOM 30 C LIG 1 -5.627 -1.550 -0.686 0.00 0.00 +0.092 C BRANCH 30 31 ATOM 31 C LIG 1 -6.710 -0.527 -0.750 0.00 0.00 +0.134 A ATOM 32 N LIG 1 -8.052 -0.800 -0.837 0.00 0.00 -0.320 N ATOM 33 C LIG 1 -8.689 -2.089 -0.887 0.00 0.00 +0.151 C ATOM 34 C LIG 1 -8.685 0.403 -0.852 0.00 0.00 +0.224 A ATOM 35 N LIG 1 -7.797 1.364 -0.780 0.00 0.00 -0.138 NA ATOM 36 N LIG 1 -6.555 0.780 -0.725 0.00 0.00 -0.135 NA ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 5 26 BRANCH 1 37 ATOM 37 N LIG 1 -3.286 3.044 1.920 0.00 0.00 -0.329 N ATOM 38 H LIG 1 -3.716 2.904 2.828 0.00 0.00 +0.147 HD BRANCH 37 40 ATOM 39 C LIG 1 -1.976 4.702 0.653 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -2.177 3.996 1.986 0.00 0.00 +0.099 C ENDBRANCH 37 40 ENDBRANCH 1 37 TORSDOF 9