REMARK Name = LIG000066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.310 1.373 0.051 0.00 0.00 +0.022 C ATOM 2 C LIG 1 -0.729 1.262 1.470 0.00 0.00 +0.023 C ATOM 3 C LIG 1 0.537 0.411 1.503 0.00 0.00 +0.085 C ATOM 4 N LIG 1 1.615 0.922 0.632 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 1.134 1.744 -0.481 0.00 0.00 +0.085 C ATOM 6 C LIG 1 -0.214 1.291 -1.033 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -4.215 2.203 0.207 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -3.807 0.783 -0.084 0.00 0.00 -0.045 A ATOM 9 C LIG 1 -2.456 0.385 -0.169 0.00 0.00 -0.038 A ATOM 10 C LIG 1 -2.175 -0.975 -0.415 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -3.194 -1.906 -0.626 0.00 0.00 +0.142 A ATOM 12 C LIG 1 -4.542 -1.516 -0.542 0.00 0.00 +0.076 A ATOM 13 C LIG 1 -4.825 -0.171 -0.283 0.00 0.00 +0.030 A BRANCH 12 14 ATOM 14 N LIG 1 -5.532 -2.494 -0.737 0.00 0.00 -0.281 N ATOM 15 H LIG 1 -5.166 -3.413 -0.966 0.00 0.00 +0.155 HD BRANCH 14 16 ATOM 16 C LIG 1 -6.888 -2.554 -0.451 0.00 0.00 +0.221 A ATOM 17 N LIG 1 -7.520 -1.530 0.142 0.00 0.00 -0.198 NA ATOM 18 C LIG 1 -8.836 -1.641 0.414 0.00 0.00 +0.147 A ATOM 19 C LIG 1 -9.540 -2.791 0.096 0.00 0.00 +0.099 A ATOM 20 CL LIG 1 -11.215 -2.993 0.420 0.00 0.00 -0.078 Cl ATOM 21 C LIG 1 -8.817 -3.793 -0.504 0.00 0.00 +0.137 A ATOM 22 N LIG 1 -7.500 -3.702 -0.781 0.00 0.00 -0.221 NA BRANCH 18 23 ATOM 23 N LIG 1 -9.493 -0.577 1.073 0.00 0.00 -0.297 N ATOM 24 H LIG 1 -10.447 -0.434 0.717 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 -8.930 0.537 1.725 0.00 0.00 +0.058 A ATOM 26 C LIG 1 -9.457 1.834 1.609 0.00 0.00 +0.110 A ATOM 27 C LIG 1 -8.926 2.905 2.347 0.00 0.00 +0.029 A ATOM 28 C LIG 1 -7.806 2.715 3.149 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -7.221 1.456 3.221 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -7.779 0.384 2.519 0.00 0.00 +0.025 A BRANCH 26 31 ATOM 31 S LIG 1 -10.835 2.184 0.532 0.00 0.00 +0.001 S ATOM 32 O LIG 1 -11.572 3.289 1.118 0.00 0.00 -0.169 OA ATOM 33 O LIG 1 -11.520 0.924 0.275 0.00 0.00 -0.169 OA BRANCH 31 34 ATOM 34 C LIG 1 -10.113 2.744 -1.017 0.00 0.00 +0.130 C ATOM 35 C LIG 1 -9.259 4.002 -0.858 0.00 0.00 +0.032 C ATOM 36 C LIG 1 -9.343 1.635 -1.730 0.00 0.00 +0.032 C ENDBRANCH 31 34 ENDBRANCH 26 31 ENDBRANCH 23 25 ENDBRANCH 18 23 ENDBRANCH 14 16 ENDBRANCH 12 14 BRANCH 11 37 ATOM 37 O LIG 1 -2.984 -3.247 -0.859 0.00 0.00 -0.488 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.751 -3.648 -1.471 0.00 0.00 +0.167 C ATOM 39 C LIG 1 -0.855 -4.272 -0.406 0.00 0.00 +0.051 C ATOM 40 C LIG 1 -2.112 -4.677 -2.545 0.00 0.00 +0.051 C ENDBRANCH 37 38 ENDBRANCH 11 37 ENDBRANCH 1 9 BRANCH 4 41 ATOM 41 C LIG 1 2.481 -0.183 0.173 0.00 0.00 +0.180 C BRANCH 41 42 ATOM 42 C LIG 1 3.194 -0.827 1.370 0.00 0.00 +0.227 C ATOM 43 N LIG 1 4.320 -0.145 1.782 0.00 0.00 -0.313 N ATOM 44 H LIG 1 4.702 0.577 1.182 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 2.759 -1.826 1.947 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 5.195 -0.681 2.810 0.00 0.00 +0.123 C BRANCH 46 47 ATOM 47 C LIG 1 6.255 -1.619 2.206 0.00 0.00 +0.120 C BRANCH 47 48 ATOM 48 N LIG 1 7.103 -0.855 1.287 0.00 0.00 -0.342 N ATOM 49 H LIG 1 7.790 -0.263 1.775 0.00 0.00 +0.146 HD BRANCH 48 50 ATOM 50 C LIG 1 7.596 -1.382 0.101 0.00 0.00 +0.040 A ATOM 51 C LIG 1 8.780 -0.912 -0.453 0.00 0.00 +0.070 A ATOM 52 C LIG 1 9.743 0.060 0.073 0.00 0.00 +0.256 C ATOM 53 N LIG 1 10.759 0.150 -0.838 0.00 0.00 -0.222 N ATOM 54 C LIG 1 10.508 -0.626 -1.938 0.00 0.00 +0.255 C ATOM 55 O LIG 1 11.163 -0.743 -2.959 0.00 0.00 -0.270 OA ATOM 56 O LIG 1 9.610 0.651 1.131 0.00 0.00 -0.269 OA ATOM 57 C LIG 1 9.256 -1.332 -1.683 0.00 0.00 +0.051 A ATOM 58 C LIG 1 8.575 -2.245 -2.459 0.00 0.00 +0.014 A ATOM 59 C LIG 1 7.375 -2.737 -1.949 0.00 0.00 +0.003 A ATOM 60 C LIG 1 6.894 -2.305 -0.690 0.00 0.00 +0.024 A BRANCH 53 61 ATOM 61 C LIG 1 11.859 1.101 -0.789 0.00 0.00 +0.171 C ATOM 62 C LIG 1 11.361 2.483 -1.224 0.00 0.00 +0.240 C ATOM 63 O LIG 1 10.319 2.675 -1.849 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 12.201 3.531 -0.923 0.00 0.00 -0.255 N ATOM 65 H LIG 1 11.877 4.446 -1.211 0.00 0.00 +0.158 HD ATOM 66 C LIG 1 13.261 3.529 -0.053 0.00 0.00 +0.219 C ATOM 67 O LIG 1 13.826 4.574 0.258 0.00 0.00 -0.275 OA ATOM 68 C LIG 1 13.714 2.180 0.457 0.00 0.00 +0.098 C ATOM 69 C LIG 1 12.551 1.207 0.566 0.00 0.00 +0.041 C ENDBRANCH 53 61 ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 16