REMARK Name = BDB045247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.784 -1.043 1.024 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.617 -1.100 0.250 0.00 0.00 -0.295 N ATOM 3 O LIG 1 -1.791 -0.841 2.235 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 -5.207 -0.359 -0.369 0.00 0.00 +0.163 A ATOM 5 C LIG 1 -5.573 -1.643 -0.832 0.00 0.00 +0.162 A ATOM 6 C LIG 1 -4.691 -2.720 -0.672 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -3.450 -2.528 -0.064 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.089 -1.252 0.371 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -3.965 -0.171 0.242 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 -6.805 -1.737 -1.431 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 -7.281 -3.035 -1.758 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 -6.133 0.636 -0.565 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.834 1.936 -0.053 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 -7.030 2.837 -0.352 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 -6.767 4.288 0.022 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 -6.246 5.717 1.822 0.00 0.00 +0.193 C ATOM 17 O LIG 1 -6.461 4.373 1.411 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 -0.621 -1.030 -1.232 0.00 0.00 +0.070 C ATOM 19 C LIG 1 0.466 -1.887 -1.884 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -0.533 0.423 -1.708 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 0.651 -0.883 0.963 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 1.288 -2.185 1.456 0.00 0.00 +0.040 C ATOM 23 C LIG 1 2.716 -1.968 1.968 0.00 0.00 +0.096 C ATOM 24 C LIG 1 2.882 -3.013 3.086 0.00 0.00 +0.101 C ATOM 25 N LIG 1 1.608 -3.748 3.175 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 1.650 -4.556 2.554 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 0.599 -2.809 2.661 0.00 0.00 +0.087 C BRANCH 23 28 ATOM 28 N LIG 1 3.665 -2.187 0.855 0.00 0.00 -0.190 NA ATOM 29 H LIG 1 3.682 -3.127 0.454 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 5.231 -1.589 1.024 0.00 0.00 +0.030 S ATOM 31 O LIG 1 6.025 -2.379 0.111 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 5.526 -1.519 2.436 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 5.039 0.065 0.357 0.00 0.00 +0.188 C BRANCH 33 34 ATOM 34 C LIG 1 6.280 0.951 0.566 0.00 0.00 +0.012 C ATOM 35 C LIG 1 5.936 2.428 0.298 0.00 0.00 +0.005 C ATOM 36 C LIG 1 5.718 2.727 -1.185 0.00 0.00 +0.000 C ATOM 37 C LIG 1 6.912 2.291 -2.029 0.00 0.00 +0.000 C ATOM 38 C LIG 1 7.285 0.831 -1.784 0.00 0.00 +0.000 C ATOM 39 C LIG 1 7.487 0.544 -0.297 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14