REMARK Name = LIG000493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.464 -0.415 -0.680 0.00 0.00 -0.038 A ATOM 2 C LIG 1 -0.696 0.333 -0.973 0.00 0.00 -0.045 A ATOM 3 C LIG 1 -0.842 1.805 -0.701 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -1.827 -0.319 -1.520 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -1.832 -1.681 -1.829 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -0.681 -2.411 -1.510 0.00 0.00 +0.142 A ATOM 7 C LIG 1 0.453 -1.791 -0.978 0.00 0.00 +0.051 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 4.811 2.681 1.405 0.00 0.00 +0.216 C ATOM 9 N LIG 1 3.657 2.072 0.920 0.00 0.00 -0.301 N ATOM 10 C LIG 1 2.891 1.259 1.866 0.00 0.00 +0.108 C ATOM 11 C LIG 1 1.550 0.784 1.315 0.00 0.00 +0.027 C ATOM 12 C LIG 1 1.742 0.148 -0.068 0.00 0.00 +0.022 C ATOM 13 C LIG 1 2.528 1.050 -1.039 0.00 0.00 +0.027 C ATOM 14 C LIG 1 3.053 2.327 -0.386 0.00 0.00 +0.108 C ATOM 15 O LIG 1 5.190 2.518 2.564 0.00 0.00 -0.276 OA BRANCH 8 16 ATOM 16 C LIG 1 5.599 3.539 0.429 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 6.827 4.204 1.045 0.00 0.00 +0.089 C BRANCH 17 18 ATOM 18 C LIG 1 7.867 3.295 1.679 0.00 0.00 +0.164 C ATOM 19 O LIG 1 8.535 3.662 2.646 0.00 0.00 -0.292 OA BRANCH 18 23 ATOM 20 C LIG 1 8.758 -0.559 0.047 0.00 0.00 +0.120 A ATOM 21 C LIG 1 8.548 -0.391 1.419 0.00 0.00 +0.046 A ATOM 22 C LIG 1 8.255 0.869 1.944 0.00 0.00 +0.015 A ATOM 23 C LIG 1 8.161 1.969 1.090 0.00 0.00 +0.018 A ATOM 24 C LIG 1 8.383 1.815 -0.280 0.00 0.00 +0.015 A ATOM 25 C LIG 1 8.676 0.548 -0.801 0.00 0.00 +0.046 A BRANCH 20 27 ATOM 26 C LIG 1 9.273 -2.073 -1.714 0.00 0.00 +0.277 C ATOM 27 O LIG 1 9.043 -1.843 -0.331 0.00 0.00 -0.495 OA ENDBRANCH 20 27 ENDBRANCH 18 23 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 8 16 ENDBRANCH 1 12 BRANCH 5 28 ATOM 28 N LIG 1 -2.933 -2.343 -2.382 0.00 0.00 -0.281 N ATOM 29 H LIG 1 -2.736 -3.254 -2.773 0.00 0.00 +0.155 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.290 -2.059 -2.431 0.00 0.00 +0.221 A ATOM 31 N LIG 1 -4.798 -0.976 -1.826 0.00 0.00 -0.198 NA ATOM 32 C LIG 1 -6.134 -0.788 -1.841 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -6.982 -1.663 -2.501 0.00 0.00 +0.099 A ATOM 34 CL LIG 1 -8.685 -1.450 -2.582 0.00 0.00 -0.078 Cl ATOM 35 C LIG 1 -6.375 -2.732 -3.114 0.00 0.00 +0.137 A ATOM 36 N LIG 1 -5.044 -2.951 -3.094 0.00 0.00 -0.221 NA BRANCH 32 37 ATOM 37 N LIG 1 -6.685 0.311 -1.113 0.00 0.00 -0.297 N ATOM 38 H LIG 1 -7.297 0.815 -1.751 0.00 0.00 +0.154 HD BRANCH 37 39 ATOM 39 C LIG 1 -5.881 1.179 -0.341 0.00 0.00 +0.058 A ATOM 40 C LIG 1 -5.358 0.848 0.921 0.00 0.00 +0.110 A ATOM 41 C LIG 1 -4.456 1.716 1.563 0.00 0.00 +0.029 A ATOM 42 C LIG 1 -4.096 2.927 0.975 0.00 0.00 +0.002 A ATOM 43 C LIG 1 -4.618 3.274 -0.264 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -5.491 2.403 -0.920 0.00 0.00 +0.025 A BRANCH 40 45 ATOM 45 S LIG 1 -5.836 -0.623 1.825 0.00 0.00 +0.001 S ATOM 46 O LIG 1 -6.104 -1.721 0.916 0.00 0.00 -0.169 OA ATOM 47 O LIG 1 -4.843 -0.815 2.872 0.00 0.00 -0.169 OA BRANCH 45 48 ATOM 48 C LIG 1 -7.376 -0.209 2.647 0.00 0.00 +0.130 C ATOM 49 C LIG 1 -8.523 0.042 1.677 0.00 0.00 +0.032 C ATOM 50 C LIG 1 -7.223 0.950 3.627 0.00 0.00 +0.032 C ENDBRANCH 45 48 ENDBRANCH 40 45 ENDBRANCH 37 39 ENDBRANCH 32 37 ENDBRANCH 28 30 ENDBRANCH 5 28 BRANCH 6 51 ATOM 51 O LIG 1 -0.639 -3.767 -1.744 0.00 0.00 -0.488 OA BRANCH 51 52 ATOM 52 C LIG 1 -1.102 -4.504 -0.594 0.00 0.00 +0.167 C ATOM 53 C LIG 1 0.098 -5.110 0.129 0.00 0.00 +0.051 C ATOM 54 C LIG 1 -2.018 -5.617 -1.096 0.00 0.00 +0.051 C ENDBRANCH 51 52 ENDBRANCH 6 51 TORSDOF 14