REMARK Name = LIG001132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.365 -4.857 0.780 0.00 0.00 -0.312 N ATOM 2 C LIG 1 2.824 -3.682 0.334 0.00 0.00 +0.167 A ATOM 3 C LIG 1 3.865 -2.772 0.377 0.00 0.00 +0.148 A ATOM 4 C LIG 1 3.573 -1.463 -0.038 0.00 0.00 +0.152 A ATOM 5 N LIG 1 2.306 -1.203 -0.454 0.00 0.00 -0.197 NA ATOM 6 C LIG 1 1.374 -2.178 -0.449 0.00 0.00 +0.219 A ATOM 7 N LIG 1 5.025 -3.370 0.825 0.00 0.00 -0.231 NA ATOM 8 N LIG 1 1.565 -3.449 -0.061 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 4.686 -4.620 1.062 0.00 0.00 +0.201 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.565 -6.075 1.971 0.00 0.00 +0.030 C ATOM 11 C LIG 1 2.690 -6.138 0.936 0.00 0.00 +0.084 C ATOM 12 C LIG 1 2.196 -6.695 -0.399 0.00 0.00 +0.030 C ENDBRANCH 1 11 BRANCH 4 13 ATOM 13 N LIG 1 4.543 -0.454 -0.018 0.00 0.00 -0.323 N ATOM 14 H LIG 1 5.471 -0.867 0.054 0.00 0.00 +0.148 HD BRANCH 13 15 ATOM 15 C LIG 1 4.396 0.537 -1.066 0.00 0.00 +0.138 C BRANCH 15 16 ATOM 16 C LIG 1 5.592 1.460 -1.046 0.00 0.00 -0.030 A ATOM 17 C LIG 1 5.724 2.425 -0.042 0.00 0.00 +0.006 A ATOM 18 C LIG 1 6.835 3.276 -0.015 0.00 0.00 +0.010 A ATOM 19 C LIG 1 7.855 3.186 -0.979 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.708 2.209 -1.980 0.00 0.00 +0.010 A ATOM 21 C LIG 1 6.598 1.355 -2.013 0.00 0.00 +0.006 A BRANCH 19 22 ATOM 22 C LIG 1 9.023 4.091 -0.927 0.00 0.00 +0.071 A ATOM 23 N LIG 1 8.786 5.334 -0.432 0.00 0.00 -0.255 NA ATOM 24 C LIG 1 9.821 6.200 -0.367 0.00 0.00 +0.111 A ATOM 25 C LIG 1 11.108 5.894 -0.769 0.00 0.00 +0.020 A ATOM 26 C LIG 1 11.350 4.620 -1.263 0.00 0.00 +0.004 A ATOM 27 C LIG 1 10.299 3.708 -1.343 0.00 0.00 +0.028 A ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 4 13 BRANCH 6 28 ATOM 28 N LIG 1 0.085 -1.891 -0.868 0.00 0.00 -0.313 N ATOM 29 H LIG 1 -0.510 -2.648 -0.554 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -0.405 -0.545 -0.635 0.00 0.00 +0.104 C BRANCH 30 31 ATOM 31 C LIG 1 -0.634 -0.233 0.849 0.00 0.00 +0.019 C BRANCH 31 32 ATOM 32 C LIG 1 -1.606 -1.169 1.578 0.00 0.00 +0.002 C BRANCH 32 33 ATOM 33 C LIG 1 -3.007 -1.278 0.972 0.00 0.00 +0.009 C BRANCH 33 34 ATOM 34 C LIG 1 -3.758 0.053 0.935 0.00 0.00 +0.096 C BRANCH 34 35 ATOM 35 C LIG 1 -5.183 -0.110 0.442 0.00 0.00 +0.215 C ATOM 36 N LIG 1 -5.889 1.068 0.434 0.00 0.00 -0.288 N ATOM 37 H LIG 1 -5.538 1.864 0.947 0.00 0.00 +0.151 HD ATOM 38 O LIG 1 -5.659 -1.168 0.049 0.00 0.00 -0.276 OA BRANCH 36 39 ATOM 39 C LIG 1 -7.313 1.085 0.213 0.00 0.00 +0.237 C ATOM 40 C LIG 1 -7.721 0.782 -1.255 0.00 0.00 +0.192 C ATOM 41 C LIG 1 -9.019 1.513 -1.619 0.00 0.00 +0.178 C ATOM 42 C LIG 1 -9.903 1.686 -0.388 0.00 0.00 +0.177 C ATOM 43 C LIG 1 -9.154 2.553 0.643 0.00 0.00 +0.177 C ATOM 44 O LIG 1 -7.720 2.393 0.598 0.00 0.00 -0.348 OA BRANCH 40 45 ATOM 45 O LIG 1 -6.731 1.208 -2.215 0.00 0.00 -0.385 OA ATOM 46 H LIG 1 -5.877 0.907 -1.854 0.00 0.00 +0.210 HD ENDBRANCH 40 45 BRANCH 41 47 ATOM 47 O LIG 1 -9.741 0.788 -2.629 0.00 0.00 -0.386 OA ATOM 48 H LIG 1 -9.107 0.673 -3.365 0.00 0.00 +0.210 HD ENDBRANCH 41 47 BRANCH 42 49 ATOM 49 O LIG 1 -11.138 2.309 -0.758 0.00 0.00 -0.386 OA ATOM 50 H LIG 1 -11.407 1.857 -1.584 0.00 0.00 +0.210 HD ENDBRANCH 42 49 BRANCH 43 51 ATOM 51 C LIG 1 -9.677 2.334 2.071 0.00 0.00 +0.190 C BRANCH 51 52 ATOM 52 O LIG 1 -9.525 0.974 2.475 0.00 0.00 -0.392 OA ATOM 53 H LIG 1 -9.893 0.906 3.374 0.00 0.00 +0.210 HD ENDBRANCH 51 52 ENDBRANCH 43 51 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 6 28 TORSDOF 18