REMARK Name = LIG001631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.276 -1.621 1.608 0.00 0.00 -0.321 N ATOM 2 C LIG 1 1.407 -1.972 2.499 0.00 0.00 +0.091 C ATOM 3 C LIG 1 2.508 -0.868 2.396 0.00 0.00 +0.127 C ATOM 4 N LIG 1 2.964 -0.698 0.995 0.00 0.00 -0.324 N ATOM 5 C LIG 1 1.900 -0.709 -0.045 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.899 -3.291 1.872 0.00 0.00 +0.026 C ATOM 7 C LIG 1 1.514 -3.191 0.390 0.00 0.00 +0.026 C ATOM 8 C LIG 1 0.836 -1.815 0.248 0.00 0.00 +0.091 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -2.314 0.997 1.285 0.00 0.00 +0.115 A ATOM 10 N LIG 1 -2.521 1.413 2.547 0.00 0.00 -0.247 NA ATOM 11 C LIG 1 -1.806 0.783 3.494 0.00 0.00 +0.114 A ATOM 12 C LIG 1 -0.878 -0.218 3.229 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -0.632 -0.620 1.910 0.00 0.00 +0.034 A ATOM 14 C LIG 1 -1.409 0.004 0.928 0.00 0.00 +0.060 A BRANCH 9 16 ATOM 15 C LIG 1 -3.780 2.210 -0.532 0.00 0.00 -0.095 C ATOM 16 C LIG 1 -3.107 1.658 0.297 0.00 0.00 -0.046 C BRANCH 15 17 ATOM 17 C LIG 1 -4.615 2.889 -1.532 0.00 0.00 +0.089 C BRANCH 17 18 ATOM 18 C LIG 1 -6.075 2.434 -1.470 0.00 0.00 +0.013 C BRANCH 18 19 ATOM 19 C LIG 1 -6.265 0.987 -1.940 0.00 0.00 +0.001 C BRANCH 19 20 ATOM 20 C LIG 1 -7.736 0.564 -2.027 0.00 0.00 +0.001 C BRANCH 20 21 ATOM 21 C LIG 1 -8.416 0.460 -0.657 0.00 0.00 +0.015 C BRANCH 21 22 ATOM 22 C LIG 1 -9.887 0.043 -0.737 0.00 0.00 +0.077 C BRANCH 22 23 ATOM 23 N LIG 1 -10.057 -1.317 -1.233 0.00 0.00 -0.330 NA ATOM 24 H LIG 1 -11.049 -1.551 -1.238 0.00 0.00 +0.118 HD ATOM 25 H LIG 1 -9.750 -1.373 -2.203 0.00 0.00 +0.118 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 9 16 ENDBRANCH 1 13 BRANCH 4 26 ATOM 26 C LIG 1 3.997 0.225 0.760 0.00 0.00 +0.074 A ATOM 27 C LIG 1 3.936 1.615 0.965 0.00 0.00 +0.160 A ATOM 28 N LIG 1 4.996 2.398 0.685 0.00 0.00 -0.132 NA ATOM 29 N LIG 1 6.152 1.864 0.167 0.00 0.00 -0.147 NA ATOM 30 C LIG 1 6.256 0.539 -0.066 0.00 0.00 +0.099 A ATOM 31 C LIG 1 5.183 -0.294 0.219 0.00 0.00 +0.057 A BRANCH 30 32 ATOM 32 C LIG 1 7.536 0.082 -0.646 0.00 0.00 +0.044 A ATOM 33 C LIG 1 8.337 0.912 -1.458 0.00 0.00 +0.126 A ATOM 34 C LIG 1 9.531 0.461 -2.024 0.00 0.00 +0.046 A ATOM 35 C LIG 1 9.972 -0.836 -1.781 0.00 0.00 +0.004 A ATOM 36 C LIG 1 9.218 -1.677 -0.970 0.00 0.00 +0.001 A ATOM 37 C LIG 1 8.018 -1.223 -0.410 0.00 0.00 +0.014 A BRANCH 33 38 ATOM 38 O LIG 1 8.005 2.209 -1.758 0.00 0.00 -0.506 OA ATOM 39 H LIG 1 7.273 2.482 -1.166 0.00 0.00 +0.292 HD ENDBRANCH 33 38 ENDBRANCH 30 32 BRANCH 27 40 ATOM 40 N LIG 1 2.821 2.236 1.551 0.00 0.00 -0.340 N ATOM 41 H LIG 1 2.807 2.017 2.541 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 1.970 1.876 1.136 0.00 0.00 +0.144 HD ENDBRANCH 27 40 ENDBRANCH 4 26 TORSDOF 13