REMARK Name = BDB011849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.940 -0.286 -0.064 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -2.395 1.073 0.492 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -3.490 1.677 -0.401 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.291 2.038 0.697 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -1.466 3.036 1.666 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -2.514 3.122 2.309 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.298 2.086 -0.322 0.00 0.00 +0.058 A ATOM 8 C LIG 1 0.593 1.004 -0.530 0.00 0.00 +0.058 A ATOM 9 C LIG 1 1.575 1.145 -1.521 0.00 0.00 +0.025 A ATOM 10 C LIG 1 1.673 2.308 -2.290 0.00 0.00 +0.002 A ATOM 11 C LIG 1 0.782 3.354 -2.090 0.00 0.00 +0.002 A ATOM 12 N LIG 1 0.531 -0.195 0.262 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -0.204 3.241 -1.115 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.686 -0.715 0.712 0.00 0.00 +0.242 C ATOM 15 O LIG 1 -0.780 -1.488 1.671 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -3.014 -2.398 -0.742 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -2.952 -1.334 0.136 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -3.143 -1.548 1.109 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -2.436 -2.380 -1.830 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -3.937 -3.571 -0.312 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -3.575 -4.109 1.070 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -5.050 -5.353 -1.541 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -3.789 -4.667 -1.296 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -3.456 -4.253 -2.175 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 -0.278 3.892 2.027 0.00 0.00 +0.261 C BRANCH 25 26 ATOM 26 S LIG 1 -0.713 5.609 1.960 0.00 0.00 -0.025 S ATOM 27 O LIG 1 -1.156 5.930 0.616 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -1.505 5.961 3.121 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 0.864 6.396 2.172 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 12 30 ATOM 30 C LIG 1 1.759 -0.683 0.914 0.00 0.00 +0.149 C BRANCH 30 31 ATOM 31 C LIG 1 2.769 -1.402 0.031 0.00 0.00 -0.016 A ATOM 32 C LIG 1 4.107 -0.903 -0.125 0.00 0.00 +0.005 A ATOM 33 C LIG 1 4.979 -1.630 -0.972 0.00 0.00 +0.071 A ATOM 34 C LIG 1 6.280 -1.188 -1.167 0.00 0.00 +0.028 A ATOM 35 C LIG 1 6.772 -0.038 -0.553 0.00 0.00 +0.002 A ATOM 36 C LIG 1 5.942 0.693 0.279 0.00 0.00 +0.001 A ATOM 37 N LIG 1 4.617 -2.742 -1.617 0.00 0.00 -0.255 NA ATOM 38 C LIG 1 3.365 -3.203 -1.436 0.00 0.00 +0.115 A ATOM 39 C LIG 1 4.629 0.268 0.491 0.00 0.00 +0.010 A ATOM 40 C LIG 1 2.411 -2.600 -0.627 0.00 0.00 -0.027 A ATOM 41 C LIG 1 1.061 -3.247 -0.522 0.00 0.00 +0.045 C ENDBRANCH 30 31 ENDBRANCH 12 30 TORSDOF 7