REMARK Name = LIG000218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.780 -3.633 0.892 0.00 0.00 +0.030 C ATOM 2 C LIG 1 1.641 -4.142 -0.552 0.00 0.00 +0.026 C ATOM 3 C LIG 1 1.161 -3.056 -1.512 0.00 0.00 +0.108 C ATOM 4 N LIG 1 -0.062 -2.416 -1.028 0.00 0.00 -0.301 N ATOM 5 C LIG 1 -0.997 -2.003 -1.979 0.00 0.00 +0.216 C ATOM 6 O LIG 1 -0.839 -2.198 -3.184 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -0.011 -1.900 0.339 0.00 0.00 +0.108 C ATOM 8 C LIG 1 0.474 -2.956 1.329 0.00 0.00 +0.026 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 2.996 -2.709 1.083 0.00 0.00 +0.232 C BRANCH 9 10 ATOM 10 O LIG 1 4.172 -3.461 0.780 0.00 0.00 -0.492 OA BRANCH 10 14 ATOM 11 C LIG 1 8.001 -1.956 1.612 0.00 0.00 -0.037 A ATOM 12 C LIG 1 6.883 -1.101 1.699 0.00 0.00 +0.008 A ATOM 13 C LIG 1 5.587 -1.557 1.426 0.00 0.00 +0.046 A ATOM 14 C LIG 1 5.376 -2.884 1.066 0.00 0.00 +0.121 A ATOM 15 C LIG 1 6.472 -3.740 0.965 0.00 0.00 +0.046 A ATOM 16 C LIG 1 7.768 -3.288 1.237 0.00 0.00 +0.008 A BRANCH 11 18 ATOM 17 C LIG 1 9.436 -1.180 3.477 0.00 0.00 +0.021 C ATOM 18 C LIG 1 9.412 -1.413 1.943 0.00 0.00 +0.015 C ATOM 19 C LIG 1 10.553 -2.422 1.645 0.00 0.00 +0.021 C BRANCH 18 20 ATOM 20 C LIG 1 9.735 -0.144 1.118 0.00 0.00 -0.037 A ATOM 21 C LIG 1 9.580 -0.161 -0.279 0.00 0.00 +0.008 A ATOM 22 C LIG 1 9.881 0.963 -1.055 0.00 0.00 +0.046 A ATOM 23 C LIG 1 10.356 2.134 -0.467 0.00 0.00 +0.121 A ATOM 24 C LIG 1 10.515 2.169 0.915 0.00 0.00 +0.046 A ATOM 25 C LIG 1 10.210 1.044 1.696 0.00 0.00 +0.008 A BRANCH 23 26 ATOM 26 O LIG 1 10.623 3.134 -1.355 0.00 0.00 -0.489 OA BRANCH 26 27 ATOM 27 C LIG 1 11.250 4.344 -0.926 0.00 0.00 +0.261 C BRANCH 27 28 ATOM 28 C LIG 1 12.740 4.385 -1.310 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 C LIG 1 13.495 3.125 -0.891 0.00 0.00 +0.143 C ATOM 30 CL LIG 1 15.246 3.329 -1.204 0.00 0.00 -0.123 Cl ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 O LIG 1 12.848 4.575 -2.729 0.00 0.00 -0.387 OA ATOM 32 H LIG 1 13.793 4.493 -2.956 0.00 0.00 +0.210 HD ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 18 20 ENDBRANCH 11 18 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 33 ATOM 33 C LIG 1 -2.253 -1.325 -1.448 0.00 0.00 +0.096 C BRANCH 33 34 ATOM 34 C LIG 1 -3.275 -1.043 -2.553 0.00 0.00 +0.009 C BRANCH 34 35 ATOM 35 C LIG 1 -4.567 -0.404 -2.032 0.00 0.00 +0.004 C BRANCH 35 36 ATOM 36 C LIG 1 -5.429 -1.376 -1.219 0.00 0.00 +0.041 C BRANCH 36 37 ATOM 37 C LIG 1 -6.736 -0.742 -0.740 0.00 0.00 +0.229 C BRANCH 37 38 ATOM 38 O LIG 1 -7.523 -0.376 -1.872 0.00 0.00 -0.492 OA BRANCH 38 39 ATOM 39 C LIG 1 -8.749 0.181 -1.626 0.00 0.00 +0.121 A ATOM 40 C LIG 1 -9.314 0.380 -0.364 0.00 0.00 +0.059 A ATOM 41 C LIG 1 -10.573 0.950 -0.319 0.00 0.00 +0.053 A ATOM 42 C LIG 1 -11.415 1.277 0.829 0.00 0.00 +0.255 C ATOM 43 N LIG 1 -12.582 1.791 0.329 0.00 0.00 -0.222 N ATOM 44 C LIG 1 -12.541 1.888 -1.035 0.00 0.00 +0.255 C ATOM 45 O LIG 1 -13.365 2.357 -1.796 0.00 0.00 -0.270 OA ATOM 46 O LIG 1 -11.093 1.097 1.988 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 -11.262 1.320 -1.458 0.00 0.00 +0.050 A ATOM 48 C LIG 1 -10.729 1.142 -2.717 0.00 0.00 +0.017 A ATOM 49 C LIG 1 -9.457 0.562 -2.790 0.00 0.00 +0.046 A BRANCH 43 50 ATOM 50 C LIG 1 -13.617 2.360 1.178 0.00 0.00 +0.171 C ATOM 51 C LIG 1 -13.455 3.883 1.226 0.00 0.00 +0.240 C ATOM 52 O LIG 1 -12.403 4.468 0.974 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 -14.564 4.586 1.643 0.00 0.00 -0.255 N ATOM 54 H LIG 1 -14.460 5.590 1.690 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 -15.834 4.107 1.852 0.00 0.00 +0.219 C ATOM 56 O LIG 1 -16.753 4.862 2.155 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 -16.020 2.610 1.754 0.00 0.00 +0.098 C ATOM 58 C LIG 1 -15.040 1.995 0.765 0.00 0.00 +0.041 C ENDBRANCH 43 50 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 18