REMARK Name = LIG001457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.904 0.468 -1.403 0.00 0.00 +0.021 C ATOM 2 C LIG 1 0.384 -0.003 -2.109 0.00 0.00 +0.023 C ATOM 3 C LIG 1 1.533 -0.244 -1.128 0.00 0.00 +0.085 C ATOM 4 N LIG 1 1.862 0.919 -0.291 0.00 0.00 -0.302 NA ATOM 5 C LIG 1 0.718 1.808 -0.039 0.00 0.00 +0.085 C ATOM 6 C LIG 1 -0.609 1.056 -0.015 0.00 0.00 +0.023 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -4.136 -2.446 -1.096 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -4.374 -1.121 -1.464 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -3.329 -0.197 -1.570 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -2.005 -0.573 -1.312 0.00 0.00 -0.044 A ATOM 11 C LIG 1 -1.759 -1.899 -0.937 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -2.810 -2.820 -0.840 0.00 0.00 +0.023 A BRANCH 7 13 ATOM 13 N LIG 1 -5.152 -3.407 -0.976 0.00 0.00 -0.298 N ATOM 14 H LIG 1 -4.821 -4.358 -0.807 0.00 0.00 +0.154 HD BRANCH 13 17 ATOM 15 C LIG 1 -8.426 -1.922 -0.349 0.00 0.00 +0.142 A ATOM 16 N LIG 1 -7.082 -2.063 -0.485 0.00 0.00 -0.213 NA ATOM 17 C LIG 1 -6.542 -3.280 -0.766 0.00 0.00 +0.156 A ATOM 18 C LIG 1 -7.399 -4.383 -0.903 0.00 0.00 +0.165 A ATOM 19 N LIG 1 -8.756 -4.303 -0.789 0.00 0.00 -0.244 NA ATOM 20 C LIG 1 -9.224 -3.059 -0.511 0.00 0.00 +0.155 A BRANCH 15 23 ATOM 21 C LIG 1 -10.652 0.736 1.031 0.00 0.00 +0.095 C ATOM 22 C LIG 1 -10.343 -0.321 -0.062 0.00 0.00 +0.129 C ATOM 23 N LIG 1 -8.920 -0.667 -0.020 0.00 0.00 -0.312 N ATOM 24 C LIG 1 -7.959 0.441 -0.131 0.00 0.00 +0.106 C ATOM 25 C LIG 1 -8.647 1.807 -0.121 0.00 0.00 +0.021 C ATOM 26 C LIG 1 -9.674 1.925 0.998 0.00 0.00 +0.025 C BRANCH 21 31 ATOM 27 C LIG 1 -14.875 2.870 -0.491 0.00 0.00 +0.133 C ATOM 28 N LIG 1 -13.840 2.384 0.388 0.00 0.00 -0.287 N ATOM 29 C LIG 1 -12.657 1.805 -0.073 0.00 0.00 +0.305 C ATOM 30 O LIG 1 -12.232 1.838 -1.215 0.00 0.00 -0.252 OA ATOM 31 N LIG 1 -12.047 1.175 1.022 0.00 0.00 -0.279 N ATOM 32 C LIG 1 -12.744 1.526 2.243 0.00 0.00 +0.128 C ATOM 33 C LIG 1 -14.110 1.978 1.748 0.00 0.00 +0.128 C ENDBRANCH 21 31 ENDBRANCH 15 23 BRANCH 18 34 ATOM 34 C LIG 1 -6.862 -5.757 -1.159 0.00 0.00 +0.263 C ATOM 35 O LIG 1 -5.667 -6.028 -1.124 0.00 0.00 -0.269 OA ATOM 36 N LIG 1 -7.804 -6.718 -1.417 0.00 0.00 -0.324 N ATOM 37 H LIG 1 -8.788 -6.474 -1.389 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -7.516 -7.668 -1.600 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 3.019 1.686 -0.773 0.00 0.00 +0.088 C BRANCH 39 40 ATOM 40 C LIG 1 4.376 0.987 -0.516 0.00 0.00 +0.003 C ATOM 41 C LIG 1 4.546 0.633 0.977 0.00 0.00 +0.006 C ATOM 42 C LIG 1 6.014 0.568 1.381 0.00 0.00 +0.022 C ATOM 43 C LIG 1 6.699 1.937 1.226 0.00 0.00 +0.070 C ATOM 44 C LIG 1 6.123 2.751 0.049 0.00 0.00 +0.022 C ATOM 45 C LIG 1 5.540 1.854 -1.040 0.00 0.00 +0.006 C BRANCH 43 46 ATOM 46 N LIG 1 8.135 1.757 1.009 0.00 0.00 -0.340 N ATOM 47 H LIG 1 8.364 1.359 0.091 0.00 0.00 +0.146 HD BRANCH 46 48 ATOM 48 C LIG 1 8.997 1.317 2.007 0.00 0.00 +0.040 A ATOM 49 C LIG 1 10.207 0.708 1.690 0.00 0.00 +0.070 A ATOM 50 C LIG 1 10.756 0.318 0.389 0.00 0.00 +0.256 C ATOM 51 N LIG 1 11.964 -0.281 0.627 0.00 0.00 -0.222 N ATOM 52 C LIG 1 12.269 -0.275 1.959 0.00 0.00 +0.255 C ATOM 53 O LIG 1 13.276 -0.668 2.517 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 10.194 0.482 -0.680 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 11.132 0.329 2.648 0.00 0.00 +0.051 A ATOM 56 C LIG 1 10.926 0.539 3.995 0.00 0.00 +0.014 A ATOM 57 C LIG 1 9.731 1.159 4.357 0.00 0.00 +0.003 A ATOM 58 C LIG 1 8.790 1.549 3.376 0.00 0.00 +0.024 A BRANCH 51 59 ATOM 59 C LIG 1 12.869 -0.684 -0.438 0.00 0.00 +0.171 C ATOM 60 C LIG 1 13.944 0.392 -0.625 0.00 0.00 +0.240 C ATOM 61 O LIG 1 13.806 1.566 -0.287 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 15.086 -0.016 -1.279 0.00 0.00 -0.255 N ATOM 63 H LIG 1 15.790 0.696 -1.420 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 15.437 -1.290 -1.649 0.00 0.00 +0.219 C ATOM 65 O LIG 1 16.516 -1.518 -2.186 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 14.405 -2.371 -1.421 0.00 0.00 +0.098 C ATOM 67 C LIG 1 13.521 -2.048 -0.225 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 4 39 TORSDOF 11