REMARK Name = BDB060957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.025 2.227 -0.885 0.00 0.00 -0.092 S ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.753 0.705 -0.177 0.00 0.00 +0.098 C BRANCH 2 3 ATOM 3 C LIG 1 2.040 0.242 -0.862 0.00 0.00 +0.117 C BRANCH 3 4 ATOM 4 N LIG 1 3.070 1.295 -0.810 0.00 0.00 -0.189 NA ATOM 5 H LIG 1 2.836 2.180 -1.267 0.00 0.00 +0.148 HD BRANCH 4 7 ATOM 6 O LIG 1 4.573 -0.346 -1.968 0.00 0.00 -0.153 OA ATOM 7 S LIG 1 4.668 0.845 -1.152 0.00 0.00 +0.060 S ATOM 8 O LIG 1 5.297 2.066 -1.605 0.00 0.00 -0.153 OA BRANCH 7 9 ATOM 9 C LIG 1 5.342 0.450 0.434 0.00 0.00 +0.131 A ATOM 10 C LIG 1 6.561 -0.231 0.473 0.00 0.00 +0.097 A ATOM 11 C LIG 1 7.073 -0.550 1.753 0.00 0.00 +0.002 A ATOM 12 C LIG 1 8.294 -1.234 1.838 0.00 0.00 +0.011 A ATOM 13 C LIG 1 8.980 -1.581 0.684 0.00 0.00 +0.020 A ATOM 14 C LIG 1 8.420 -1.230 -0.524 0.00 0.00 +0.111 A ATOM 15 C LIG 1 6.381 -0.187 2.921 0.00 0.00 +0.010 A ATOM 16 C LIG 1 5.178 0.505 2.846 0.00 0.00 +0.003 A ATOM 17 N LIG 1 7.246 -0.573 -0.641 0.00 0.00 -0.253 NA ATOM 18 C LIG 1 4.656 0.829 1.601 0.00 0.00 +0.031 A ENDBRANCH 7 9 ENDBRANCH 4 7 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 S LIG 1 -0.490 1.685 -2.798 0.00 0.00 -0.092 S BRANCH 19 20 ATOM 20 C LIG 1 -2.038 0.710 -2.644 0.00 0.00 +0.098 C BRANCH 20 21 ATOM 21 C LIG 1 -3.087 1.223 -1.653 0.00 0.00 +0.117 C BRANCH 21 22 ATOM 22 N LIG 1 -2.854 0.629 -0.316 0.00 0.00 -0.189 NA ATOM 23 H LIG 1 -2.985 -0.393 -0.298 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 S LIG 1 -3.757 1.251 0.974 0.00 0.00 +0.060 S ATOM 25 O LIG 1 -3.755 2.694 0.850 0.00 0.00 -0.153 OA ATOM 26 O LIG 1 -3.301 0.599 2.181 0.00 0.00 -0.153 OA BRANCH 24 27 ATOM 27 C LIG 1 -5.409 0.692 0.669 0.00 0.00 +0.131 A ATOM 28 C LIG 1 -5.617 -0.619 0.232 0.00 0.00 +0.097 A ATOM 29 C LIG 1 -6.960 -1.011 0.031 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -7.220 -2.320 -0.398 0.00 0.00 +0.011 A ATOM 31 C LIG 1 -6.173 -3.204 -0.618 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -4.891 -2.745 -0.411 0.00 0.00 +0.111 A ATOM 33 C LIG 1 -8.019 -0.111 0.251 0.00 0.00 +0.010 A ATOM 34 C LIG 1 -7.770 1.191 0.672 0.00 0.00 +0.003 A ATOM 35 N LIG 1 -4.598 -1.486 -0.011 0.00 0.00 -0.253 NA ATOM 36 C LIG 1 -6.460 1.597 0.883 0.00 0.00 +0.031 A ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 11