REMARK Name = LIG001338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.625 2.484 -1.370 0.00 0.00 +0.021 C ATOM 2 C LIG 1 0.163 2.337 -2.681 0.00 0.00 +0.023 C ATOM 3 C LIG 1 1.584 1.793 -2.518 0.00 0.00 +0.085 C ATOM 4 N LIG 1 2.311 2.500 -1.466 0.00 0.00 -0.302 NA ATOM 5 C LIG 1 1.646 2.436 -0.171 0.00 0.00 +0.085 C ATOM 6 C LIG 1 0.248 3.049 -0.242 0.00 0.00 +0.023 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -2.991 -0.984 -0.133 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -3.562 0.270 -0.327 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -2.789 1.371 -0.722 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -1.410 1.250 -0.948 0.00 0.00 -0.044 A ATOM 11 C LIG 1 -0.834 -0.007 -0.759 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -1.614 -1.105 -0.368 0.00 0.00 +0.023 A BRANCH 7 13 ATOM 13 N LIG 1 -3.715 -2.131 0.234 0.00 0.00 -0.298 N ATOM 14 H LIG 1 -3.133 -2.961 0.371 0.00 0.00 +0.154 HD BRANCH 13 17 ATOM 15 C LIG 1 -7.110 -1.455 1.366 0.00 0.00 +0.142 A ATOM 16 N LIG 1 -5.833 -1.252 0.962 0.00 0.00 -0.213 NA ATOM 17 C LIG 1 -5.025 -2.321 0.728 0.00 0.00 +0.156 A ATOM 18 C LIG 1 -5.542 -3.615 0.927 0.00 0.00 +0.165 A ATOM 19 N LIG 1 -6.819 -3.872 1.343 0.00 0.00 -0.244 NA ATOM 20 C LIG 1 -7.566 -2.764 1.557 0.00 0.00 +0.155 A BRANCH 15 23 ATOM 21 C LIG 1 -10.130 0.755 1.193 0.00 0.00 +0.095 C ATOM 22 C LIG 1 -9.144 -0.345 0.733 0.00 0.00 +0.129 C ATOM 23 N LIG 1 -7.961 -0.355 1.627 0.00 0.00 -0.312 N ATOM 24 C LIG 1 -7.234 0.929 1.627 0.00 0.00 +0.106 C ATOM 25 C LIG 1 -8.168 2.051 2.085 0.00 0.00 +0.021 C ATOM 26 C LIG 1 -9.426 2.119 1.222 0.00 0.00 +0.025 C BRANCH 21 31 ATOM 27 C LIG 1 -13.260 1.290 -2.634 0.00 0.00 +0.133 C ATOM 28 N LIG 1 -12.788 0.912 -1.326 0.00 0.00 -0.287 N ATOM 29 C LIG 1 -11.433 0.922 -0.984 0.00 0.00 +0.305 C ATOM 30 O LIG 1 -10.493 1.024 -1.753 0.00 0.00 -0.252 OA ATOM 31 N LIG 1 -11.357 0.804 0.403 0.00 0.00 -0.279 N ATOM 32 C LIG 1 -12.672 0.678 0.993 0.00 0.00 +0.128 C ATOM 33 C LIG 1 -13.612 1.047 -0.147 0.00 0.00 +0.128 C ENDBRANCH 21 31 ENDBRANCH 15 23 BRANCH 18 34 ATOM 34 C LIG 1 -4.688 -4.832 0.730 0.00 0.00 +0.263 C ATOM 35 O LIG 1 -3.487 -4.776 0.494 0.00 0.00 -0.269 OA ATOM 36 N LIG 1 -5.336 -6.033 0.856 0.00 0.00 -0.324 N ATOM 37 H LIG 1 -4.814 -6.894 0.797 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -6.313 -6.044 1.130 0.00 0.00 +0.145 HD ENDBRANCH 18 34 ENDBRANCH 13 17 ENDBRANCH 7 13 ENDBRANCH 1 10 BRANCH 4 39 ATOM 39 C LIG 1 3.757 2.266 -1.457 0.00 0.00 +0.088 C BRANCH 39 40 ATOM 40 C LIG 1 4.404 0.994 -0.856 0.00 0.00 +0.006 C ATOM 41 C LIG 1 3.804 -0.333 -1.328 0.00 0.00 +0.024 C ATOM 42 C LIG 1 4.639 -1.536 -0.869 0.00 0.00 +0.105 C ATOM 43 N LIG 1 5.220 -1.339 0.469 0.00 0.00 -0.330 N ATOM 44 C LIG 1 4.508 -0.371 1.314 0.00 0.00 +0.105 C ATOM 45 C LIG 1 4.546 1.024 0.681 0.00 0.00 +0.024 C BRANCH 43 46 ATOM 46 C LIG 1 6.607 -1.371 0.649 0.00 0.00 +0.030 A ATOM 47 C LIG 1 7.521 -0.995 -0.346 0.00 0.00 +0.037 A ATOM 48 C LIG 1 8.872 -1.037 -0.050 0.00 0.00 +0.051 A ATOM 49 C LIG 1 10.025 -0.668 -0.866 0.00 0.00 +0.255 C ATOM 50 N LIG 1 11.138 -0.909 -0.106 0.00 0.00 -0.222 N ATOM 51 C LIG 1 10.803 -1.336 1.150 0.00 0.00 +0.254 C ATOM 52 O LIG 1 11.526 -1.567 2.099 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 9.954 -0.235 -2.000 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 9.346 -1.442 1.180 0.00 0.00 +0.050 A ATOM 55 C LIG 1 8.494 -1.829 2.189 0.00 0.00 +0.015 A ATOM 56 C LIG 1 7.121 -1.789 1.909 0.00 0.00 +0.024 A BRANCH 50 57 ATOM 57 C LIG 1 12.473 -0.508 -0.522 0.00 0.00 +0.171 C ATOM 58 C LIG 1 12.819 0.836 0.128 0.00 0.00 +0.240 C ATOM 59 O LIG 1 11.980 1.649 0.511 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 14.162 1.136 0.199 0.00 0.00 -0.255 N ATOM 61 H LIG 1 14.394 2.034 0.602 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 15.224 0.340 -0.151 0.00 0.00 +0.219 C ATOM 63 O LIG 1 16.379 0.743 -0.044 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 14.894 -1.012 -0.740 0.00 0.00 +0.098 C ATOM 65 C LIG 1 13.561 -1.535 -0.222 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 4 39 TORSDOF 10