REMARK Name = BDB061580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.782 1.109 0.378 0.00 0.00 +0.094 A ATOM 2 C LIG 1 -0.799 2.171 -0.511 0.00 0.00 +0.110 A ATOM 3 C LIG 1 0.128 3.170 -0.262 0.00 0.00 +0.127 A ATOM 4 N LIG 1 1.012 3.129 0.763 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 0.953 2.055 1.555 0.00 0.00 +0.190 A ATOM 6 N LIG 1 0.055 1.072 1.439 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -3.214 -1.660 1.273 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -3.149 -2.455 0.117 0.00 0.00 +0.204 A ATOM 9 C LIG 1 -2.364 -2.061 -0.973 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -1.584 -0.907 -0.880 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -1.624 -0.095 0.265 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.448 -0.491 1.337 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 -4.142 -1.321 3.448 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -4.028 -2.119 2.277 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 -3.882 -3.617 0.061 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 -3.096 -4.705 0.550 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 -2.231 -2.765 -2.141 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -3.480 -3.110 -2.739 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 -1.730 2.244 -1.589 0.00 0.00 +0.104 C ATOM 20 N LIG 1 -2.496 2.310 -2.458 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 S LIG 1 0.246 4.644 -1.273 0.00 0.00 -0.027 S BRANCH 21 22 ATOM 22 C LIG 1 1.884 4.425 -1.764 0.00 0.00 +0.215 A ATOM 23 N LIG 1 2.962 4.984 -1.144 0.00 0.00 -0.223 N ATOM 24 C LIG 1 3.033 5.852 -0.003 0.00 0.00 +0.177 C ATOM 25 N LIG 1 4.088 4.559 -1.746 0.00 0.00 -0.043 NA ATOM 26 N LIG 1 3.679 3.777 -2.737 0.00 0.00 -0.022 NA ATOM 27 N LIG 1 2.308 3.673 -2.753 0.00 0.00 -0.101 NA ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 5 28 ATOM 28 S LIG 1 2.223 1.841 2.762 0.00 0.00 -0.081 S BRANCH 28 29 ATOM 29 C LIG 1 3.564 1.288 1.654 0.00 0.00 +0.112 C BRANCH 29 30 ATOM 30 C LIG 1 3.156 0.275 0.609 0.00 0.00 -0.037 A ATOM 31 C LIG 1 2.643 -0.981 0.973 0.00 0.00 +0.007 A ATOM 32 C LIG 1 2.185 -1.881 0.001 0.00 0.00 -0.050 A ATOM 33 C LIG 1 1.618 -3.210 0.406 0.00 0.00 +0.044 C ATOM 34 C LIG 1 2.294 -1.541 -1.351 0.00 0.00 +0.003 A ATOM 35 C LIG 1 2.826 -0.308 -1.726 0.00 0.00 +0.001 A ATOM 36 C LIG 1 3.253 0.594 -0.753 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 10