REMARK Name = LIG001011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.488 1.543 0.251 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -1.016 2.567 -0.802 0.00 0.00 +0.026 C ATOM 3 C LIG 1 0.503 2.733 -0.855 0.00 0.00 +0.108 C ATOM 4 N LIG 1 1.084 2.709 0.482 0.00 0.00 -0.301 N ATOM 5 C LIG 1 1.969 3.649 1.000 0.00 0.00 +0.216 C ATOM 6 O LIG 1 2.474 3.511 2.115 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 0.794 1.532 1.299 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -0.325 0.662 0.728 0.00 0.00 +0.026 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 2.284 4.854 0.125 0.00 0.00 +0.096 C BRANCH 9 10 ATOM 10 C LIG 1 3.178 5.903 0.783 0.00 0.00 +0.009 C BRANCH 10 11 ATOM 11 C LIG 1 4.613 5.489 1.135 0.00 0.00 +0.001 C BRANCH 11 12 ATOM 12 C LIG 1 5.451 4.940 -0.024 0.00 0.00 +0.002 C BRANCH 12 13 ATOM 13 C LIG 1 5.423 3.418 -0.217 0.00 0.00 +0.019 C BRANCH 13 14 ATOM 14 C LIG 1 5.890 2.635 1.012 0.00 0.00 +0.101 C BRANCH 14 15 ATOM 15 N LIG 1 6.133 1.237 0.656 0.00 0.00 -0.344 N ATOM 16 H LIG 1 5.577 0.600 1.226 0.00 0.00 +0.146 HD BRANCH 15 17 ATOM 17 C LIG 1 7.433 0.772 0.438 0.00 0.00 +0.028 A ATOM 18 C LIG 1 7.672 -0.609 0.548 0.00 0.00 +0.036 A ATOM 19 C LIG 1 8.945 -1.079 0.286 0.00 0.00 +0.051 A ATOM 20 C LIG 1 9.487 -2.434 0.352 0.00 0.00 +0.255 C ATOM 21 N LIG 1 10.815 -2.342 0.032 0.00 0.00 -0.222 N ATOM 22 C LIG 1 11.162 -1.061 -0.298 0.00 0.00 +0.254 C ATOM 23 O LIG 1 12.232 -0.630 -0.685 0.00 0.00 -0.270 OA ATOM 24 O LIG 1 8.844 -3.418 0.660 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 9.968 -0.242 -0.109 0.00 0.00 +0.050 A ATOM 26 C LIG 1 9.770 1.110 -0.278 0.00 0.00 +0.015 A ATOM 27 C LIG 1 8.487 1.607 -0.010 0.00 0.00 +0.024 A BRANCH 21 28 ATOM 28 C LIG 1 11.676 -3.506 -0.112 0.00 0.00 +0.171 C ATOM 29 C LIG 1 11.818 -3.860 -1.596 0.00 0.00 +0.240 C ATOM 30 O LIG 1 11.022 -3.510 -2.466 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 12.888 -4.668 -1.916 0.00 0.00 -0.255 N ATOM 32 H LIG 1 12.984 -4.899 -2.895 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 13.952 -5.003 -1.117 0.00 0.00 +0.219 C ATOM 34 O LIG 1 14.919 -5.612 -1.568 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 13.847 -4.628 0.344 0.00 0.00 +0.098 C ATOM 36 C LIG 1 13.055 -3.342 0.523 0.00 0.00 +0.041 C ENDBRANCH 21 28 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 BRANCH 1 37 ATOM 37 C LIG 1 -2.671 0.720 -0.276 0.00 0.00 +0.232 C BRANCH 37 38 ATOM 38 O LIG 1 -3.145 -0.129 0.769 0.00 0.00 -0.492 OA BRANCH 38 42 ATOM 39 C LIG 1 -6.571 -2.503 0.247 0.00 0.00 -0.037 A ATOM 40 C LIG 1 -5.826 -2.486 1.435 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -4.688 -1.681 1.559 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -4.259 -0.876 0.504 0.00 0.00 +0.121 A ATOM 43 C LIG 1 -4.977 -0.889 -0.688 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -6.118 -1.691 -0.812 0.00 0.00 +0.008 A BRANCH 39 46 ATOM 45 C LIG 1 -8.276 -4.124 1.342 0.00 0.00 +0.021 C ATOM 46 C LIG 1 -7.849 -3.357 0.063 0.00 0.00 +0.015 C ATOM 47 C LIG 1 -7.508 -4.444 -0.990 0.00 0.00 +0.021 C BRANCH 46 48 ATOM 48 C LIG 1 -9.052 -2.465 -0.331 0.00 0.00 -0.037 A ATOM 49 C LIG 1 -9.866 -2.726 -1.443 0.00 0.00 +0.008 A ATOM 50 C LIG 1 -10.946 -1.892 -1.755 0.00 0.00 +0.046 A ATOM 51 C LIG 1 -11.248 -0.784 -0.966 0.00 0.00 +0.121 A ATOM 52 C LIG 1 -10.452 -0.506 0.141 0.00 0.00 +0.046 A ATOM 53 C LIG 1 -9.371 -1.339 0.455 0.00 0.00 +0.008 A BRANCH 51 54 ATOM 54 O LIG 1 -12.325 -0.055 -1.386 0.00 0.00 -0.489 OA BRANCH 54 55 ATOM 55 C LIG 1 -12.812 0.948 -0.503 0.00 0.00 +0.261 C BRANCH 55 56 ATOM 56 C LIG 1 -14.097 1.585 -1.056 0.00 0.00 +0.166 C BRANCH 56 57 ATOM 57 C LIG 1 -15.279 0.612 -1.161 0.00 0.00 +0.143 C ATOM 58 CL LIG 1 -15.170 -0.496 -2.546 0.00 0.00 -0.123 Cl ENDBRANCH 56 57 BRANCH 56 59 ATOM 59 O LIG 1 -14.472 2.683 -0.204 0.00 0.00 -0.387 OA ATOM 60 H LIG 1 -14.645 2.338 0.690 0.00 0.00 +0.210 HD ENDBRANCH 56 59 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 46 48 ENDBRANCH 39 46 ENDBRANCH 38 42 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 19