REMARK Name = LIG001528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.612 0.325 -0.468 0.00 0.00 +0.112 C ATOM 2 C LIG 1 -3.723 0.328 -1.714 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -2.526 1.240 -1.457 0.00 0.00 +0.086 C ATOM 4 N LIG 1 -1.710 0.837 -0.303 0.00 0.00 -0.300 NA ATOM 5 C LIG 1 -2.338 -0.170 0.556 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -3.823 0.074 0.827 0.00 0.00 +0.042 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.387 -3.613 -1.141 0.00 0.00 +0.131 A ATOM 8 C LIG 1 -7.121 -2.254 -0.922 0.00 0.00 +0.086 A ATOM 9 C LIG 1 -7.837 -1.024 -0.812 0.00 0.00 +0.105 A ATOM 10 N LIG 1 -6.999 0.015 -0.641 0.00 0.00 -0.168 NA ATOM 11 N LIG 1 -5.771 -0.544 -0.615 0.00 0.00 -0.243 N ATOM 12 C LIG 1 -5.789 -1.903 -0.765 0.00 0.00 +0.164 A ATOM 13 N LIG 1 -4.730 -2.733 -0.774 0.00 0.00 -0.216 NA ATOM 14 C LIG 1 -5.108 -4.007 -0.973 0.00 0.00 +0.225 A ATOM 15 N LIG 1 -6.355 -4.482 -1.157 0.00 0.00 -0.220 NA BRANCH 9 16 ATOM 16 C LIG 1 -9.279 -0.787 -0.867 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -10.170 -1.564 -0.115 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -11.543 -1.307 -0.160 0.00 0.00 +0.047 A ATOM 19 C LIG 1 -12.024 -0.254 -0.939 0.00 0.00 +0.128 A ATOM 20 C LIG 1 -11.152 0.515 -1.707 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -9.782 0.256 -1.661 0.00 0.00 +0.014 A BRANCH 19 22 ATOM 22 O LIG 1 -13.366 0.025 -1.023 0.00 0.00 -0.456 OA BRANCH 22 23 ATOM 23 C LIG 1 -14.010 0.423 0.131 0.00 0.00 +0.128 A ATOM 24 C LIG 1 -13.396 1.112 1.183 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -14.147 1.492 2.299 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -15.511 1.200 2.358 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -16.129 0.536 1.298 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -15.379 0.152 0.184 0.00 0.00 +0.046 A ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 9 16 BRANCH 7 29 ATOM 29 N LIG 1 -8.648 -4.147 -1.370 0.00 0.00 -0.342 N ATOM 30 H LIG 1 -8.566 -5.097 -1.720 0.00 0.00 +0.144 HD ATOM 31 H LIG 1 -9.270 -3.548 -1.899 0.00 0.00 +0.144 HD ENDBRANCH 7 29 ENDBRANCH 1 11 BRANCH 4 32 ATOM 32 C LIG 1 -1.200 2.014 0.430 0.00 0.00 +0.112 C BRANCH 32 33 ATOM 33 C LIG 1 0.121 1.766 1.181 0.00 0.00 +0.175 C BRANCH 33 34 ATOM 34 O LIG 1 1.202 1.714 0.245 0.00 0.00 -0.376 OA BRANCH 34 35 ATOM 35 C LIG 1 2.465 1.575 0.891 0.00 0.00 +0.188 C BRANCH 35 36 ATOM 36 C LIG 1 3.568 1.633 -0.164 0.00 0.00 +0.188 C BRANCH 36 37 ATOM 37 O LIG 1 4.871 1.623 0.413 0.00 0.00 -0.374 OA BRANCH 37 38 ATOM 38 C LIG 1 5.363 0.344 0.812 0.00 0.00 +0.201 C BRANCH 38 39 ATOM 39 C LIG 1 5.711 -0.588 -0.357 0.00 0.00 +0.257 C BRANCH 39 40 ATOM 40 O LIG 1 6.537 0.043 -1.335 0.00 0.00 -0.490 OA BRANCH 40 41 ATOM 41 C LIG 1 7.879 0.161 -1.114 0.00 0.00 +0.121 A ATOM 42 C LIG 1 8.598 -0.409 -0.057 0.00 0.00 +0.051 A ATOM 43 C LIG 1 9.966 -0.180 0.004 0.00 0.00 -0.015 A ATOM 44 C LIG 1 10.972 -0.671 0.991 0.00 0.00 +0.144 C ATOM 45 N LIG 1 12.200 -0.020 0.552 0.00 0.00 -0.282 N ATOM 46 C LIG 1 12.030 0.651 -0.646 0.00 0.00 +0.248 C ATOM 47 O LIG 1 12.873 1.173 -1.344 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 10.599 0.593 -0.966 0.00 0.00 +0.042 A ATOM 49 C LIG 1 9.921 1.160 -2.025 0.00 0.00 +0.017 A ATOM 50 C LIG 1 8.545 0.935 -2.089 0.00 0.00 +0.046 A BRANCH 45 51 ATOM 51 C LIG 1 13.485 -0.352 1.163 0.00 0.00 +0.163 C ATOM 52 C LIG 1 14.195 -1.422 0.337 0.00 0.00 +0.240 C ATOM 53 O LIG 1 13.720 -2.547 0.178 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 15.366 -1.065 -0.280 0.00 0.00 -0.255 N ATOM 55 H LIG 1 15.805 -1.782 -0.841 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 15.966 0.167 -0.332 0.00 0.00 +0.219 C ATOM 57 O LIG 1 16.998 0.328 -0.983 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 15.312 1.297 0.418 0.00 0.00 +0.098 C ATOM 59 C LIG 1 14.377 0.836 1.523 0.00 0.00 +0.041 C ENDBRANCH 45 51 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 16