REMARK Name = BDB001200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.611 0.854 -1.776 0.00 0.00 +0.112 A ATOM 2 C LIG 1 -0.425 0.401 -1.189 0.00 0.00 +0.042 A ATOM 3 C LIG 1 0.398 -0.484 -1.897 0.00 0.00 +0.039 A ATOM 4 C LIG 1 0.010 -0.929 -3.168 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -1.171 -0.463 -3.749 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -1.978 0.442 -3.060 0.00 0.00 +0.029 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.683 -0.980 -1.327 0.00 0.00 +0.248 C ATOM 8 N LIG 1 2.364 -0.055 -0.561 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.001 0.897 -0.543 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 2.039 -2.119 -1.598 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 3.574 -0.211 0.156 0.00 0.00 +0.048 A ATOM 12 C LIG 1 4.138 0.895 0.831 0.00 0.00 +0.080 A ATOM 13 C LIG 1 5.344 0.741 1.544 0.00 0.00 +0.020 A ATOM 14 C LIG 1 6.002 -0.492 1.594 0.00 0.00 -0.050 A ATOM 15 C LIG 1 7.267 -0.650 2.384 0.00 0.00 +0.044 C ATOM 16 C LIG 1 5.428 -1.585 0.944 0.00 0.00 +0.005 A ATOM 17 C LIG 1 4.232 -1.444 0.231 0.00 0.00 +0.024 A BRANCH 12 18 ATOM 18 C LIG 1 3.550 2.267 0.861 0.00 0.00 +0.339 C ATOM 19 O LIG 1 4.041 3.236 1.412 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 2.372 2.388 0.213 0.00 0.00 -0.477 OA ATOM 21 H LIG 1 2.156 3.341 0.333 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 S LIG 1 -2.621 2.016 -0.903 0.00 0.00 +0.084 S ATOM 23 O LIG 1 -1.799 3.200 -0.712 0.00 0.00 -0.148 OA ATOM 24 O LIG 1 -3.937 2.103 -1.506 0.00 0.00 -0.148 OA BRANCH 22 32 ATOM 25 C LIG 1 -4.122 -0.822 0.179 0.00 0.00 +0.146 A ATOM 26 C LIG 1 -3.477 0.160 0.953 0.00 0.00 +0.114 A ATOM 27 C LIG 1 -3.363 0.015 2.346 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -2.676 1.153 2.853 0.00 0.00 +0.029 A ATOM 29 C LIG 1 -2.371 1.962 1.786 0.00 0.00 +0.113 A ATOM 30 C LIG 1 -3.894 -1.134 2.968 0.00 0.00 +0.010 A ATOM 31 C LIG 1 -4.507 -2.120 2.195 0.00 0.00 +0.004 A ATOM 32 N LIG 1 -2.856 1.357 0.652 0.00 0.00 -0.215 N ATOM 33 C LIG 1 -4.611 -1.969 0.818 0.00 0.00 +0.048 A BRANCH 25 35 ATOM 34 C LIG 1 -5.570 -0.582 -1.605 0.00 0.00 +0.277 C ATOM 35 O LIG 1 -4.210 -0.711 -1.183 0.00 0.00 -0.493 OA ENDBRANCH 25 35 ENDBRANCH 22 32 ENDBRANCH 1 22 TORSDOF 7