REMARK Name = LIG001965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.216 1.534 -0.226 0.00 0.00 -0.279 N ATOM 2 H LIG 1 0.655 2.110 -0.929 0.00 0.00 +0.152 HD ATOM 3 C LIG 1 0.480 0.181 -0.341 0.00 0.00 +0.224 C ATOM 4 O LIG 1 -0.240 -0.692 0.130 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.775 -0.121 -1.106 0.00 0.00 +0.112 C ATOM 6 C LIG 1 1.792 -1.594 -1.550 0.00 0.00 +0.101 C ATOM 7 N LIG 1 3.094 -1.950 -2.152 0.00 0.00 -0.297 NA ATOM 8 C LIG 1 3.006 -3.294 -2.730 0.00 0.00 +0.105 C ATOM 9 C LIG 1 4.184 -1.855 -1.133 0.00 0.00 +0.091 C ATOM 10 C LIG 1 4.051 -0.598 -0.213 0.00 0.00 -0.025 C ATOM 11 C LIG 1 5.193 -0.302 0.682 0.00 0.00 -0.011 A ATOM 12 C LIG 1 6.411 -0.850 0.257 0.00 0.00 +0.011 A ATOM 13 C LIG 1 7.581 -0.676 0.979 0.00 0.00 +0.048 A ATOM 14 N LIG 1 8.565 -1.338 0.276 0.00 0.00 -0.349 N ATOM 15 H LIG 1 9.536 -1.392 0.545 0.00 0.00 +0.166 HD ATOM 16 C LIG 1 8.033 -1.910 -0.852 0.00 0.00 +0.087 A ATOM 17 BR LIG 1 9.024 -2.912 -2.123 0.00 0.00 -0.031 Br ATOM 18 C LIG 1 7.606 0.055 2.168 0.00 0.00 +0.026 A ATOM 19 C LIG 1 6.387 0.601 2.601 0.00 0.00 +0.003 A ATOM 20 C LIG 1 6.691 -1.626 -0.891 0.00 0.00 -0.006 A ATOM 21 C LIG 1 5.200 0.428 1.876 0.00 0.00 +0.009 A ATOM 22 C LIG 1 5.590 -1.946 -1.843 0.00 0.00 +0.062 C ATOM 23 C LIG 1 2.966 0.199 -0.238 0.00 0.00 -0.007 C ENDBRANCH 3 5 BRANCH 1 28 ATOM 24 C LIG 1 -4.329 0.308 0.058 0.00 0.00 +0.165 C ATOM 25 N LIG 1 -3.203 1.195 0.415 0.00 0.00 -0.259 N ATOM 26 C LIG 1 -2.602 1.049 1.720 0.00 0.00 +0.232 C ATOM 27 O LIG 1 -1.233 1.456 1.624 0.00 0.00 -0.324 OA ATOM 28 C LIG 1 -1.025 2.050 0.339 0.00 0.00 +0.218 C ATOM 29 C LIG 1 -2.796 -0.370 2.311 0.00 0.00 +0.123 C ATOM 30 N LIG 1 -3.083 -1.396 1.311 0.00 0.00 -0.293 N ATOM 31 C LIG 1 -2.455 -2.660 1.627 0.00 0.00 +0.108 C ATOM 32 C LIG 1 -1.928 -2.467 3.045 0.00 0.00 +0.021 C ATOM 33 C LIG 1 -1.648 -0.965 3.123 0.00 0.00 +0.028 C ATOM 34 C LIG 1 -2.236 1.603 -0.489 0.00 0.00 +0.269 C ATOM 35 O LIG 1 -2.309 1.616 -1.708 0.00 0.00 -0.270 OA ATOM 36 C LIG 1 -3.845 -1.164 0.180 0.00 0.00 +0.237 C ATOM 37 O LIG 1 -4.198 -2.067 -0.574 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 38 C LIG 1 -0.935 3.601 0.489 0.00 0.00 +0.043 C ATOM 39 C LIG 1 -0.893 4.343 -0.854 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -2.033 4.221 1.362 0.00 0.00 +0.012 C ENDBRANCH 28 38 BRANCH 24 41 ATOM 41 C LIG 1 -4.988 0.626 -1.293 0.00 0.00 +0.035 C BRANCH 41 43 ATOM 42 C LIG 1 -6.881 0.232 -2.902 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -6.432 0.096 -1.443 0.00 0.00 -0.015 C ATOM 44 C LIG 1 -7.419 0.836 -0.538 0.00 0.00 +0.007 C ENDBRANCH 41 43 ENDBRANCH 24 41 ENDBRANCH 1 28 TORSDOF 5