REMARK Name = LIG001025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.314 0.363 0.356 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -3.916 -0.504 -0.647 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -4.609 -1.177 -1.383 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.449 -0.506 -0.650 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -1.574 -1.173 -1.501 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.201 -1.005 -1.293 0.00 0.00 +0.008 A ATOM 7 C LIG 1 0.230 -0.191 -0.241 0.00 0.00 +0.004 A ATOM 8 C LIG 1 1.619 0.198 0.165 0.00 0.00 +0.036 C ATOM 9 C LIG 1 2.607 -0.971 0.242 0.00 0.00 +0.030 C ATOM 10 C LIG 1 4.019 -0.494 0.590 0.00 0.00 +0.086 C ATOM 11 N LIG 1 4.490 0.491 -0.394 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 3.612 1.668 -0.433 0.00 0.00 +0.086 C ATOM 13 C LIG 1 2.170 1.284 -0.776 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.277 0.761 1.567 0.00 0.00 +0.240 C ATOM 15 O LIG 1 -0.101 1.212 1.571 0.00 0.00 -0.490 OA ATOM 16 C LIG 1 -0.680 0.451 0.597 0.00 0.00 +0.130 A ATOM 17 C LIG 1 -2.023 0.308 0.396 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.185 0.864 1.130 0.00 0.00 +0.148 C ENDROOT BRANCH 1 25 ATOM 19 O LIG 1 -8.773 -1.611 -0.948 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -7.858 -0.946 -0.466 0.00 0.00 +0.219 C ATOM 21 N LIG 1 -7.308 -1.292 0.740 0.00 0.00 -0.255 N ATOM 22 H LIG 1 -7.657 -2.149 1.144 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 -6.259 -0.705 1.400 0.00 0.00 +0.240 C ATOM 24 O LIG 1 -5.780 -1.227 2.408 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 -5.687 0.579 0.797 0.00 0.00 +0.163 C ATOM 26 C LIG 1 -6.613 1.232 -0.227 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -7.285 0.256 -1.174 0.00 0.00 +0.098 C ENDBRANCH 1 25 BRANCH 11 28 ATOM 28 C LIG 1 5.878 0.909 -0.128 0.00 0.00 +0.120 C BRANCH 28 29 ATOM 29 C LIG 1 6.835 -0.208 -0.440 0.00 0.00 -0.026 A ATOM 30 C LIG 1 6.987 -0.798 -1.683 0.00 0.00 +0.050 A ATOM 31 S LIG 1 8.168 -2.033 -1.697 0.00 0.00 -0.105 S ATOM 32 C LIG 1 8.509 -1.798 -0.040 0.00 0.00 +0.045 A ATOM 33 C LIG 1 7.736 -0.799 0.510 0.00 0.00 +0.012 A ENDBRANCH 28 29 ENDBRANCH 11 28 TORSDOF 3