REMARK Name = LIG000230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.700 -0.205 1.277 0.00 0.00 +0.030 C ATOM 2 C LIG 1 1.073 -0.961 2.451 0.00 0.00 +0.026 C ATOM 3 C LIG 1 -0.300 -1.500 2.055 0.00 0.00 +0.108 C ATOM 4 N LIG 1 -1.099 -0.547 1.290 0.00 0.00 -0.301 N ATOM 5 C LIG 1 -2.312 -1.004 0.782 0.00 0.00 +0.216 C ATOM 6 O LIG 1 -2.669 -2.174 0.928 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -0.650 0.842 1.293 0.00 0.00 +0.108 C ATOM 8 C LIG 1 0.807 0.975 0.844 0.00 0.00 +0.026 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.171 0.001 0.025 0.00 0.00 +0.096 C BRANCH 9 10 ATOM 10 C LIG 1 -4.460 -0.604 -0.544 0.00 0.00 +0.011 C BRANCH 10 11 ATOM 11 C LIG 1 -5.556 -0.859 0.500 0.00 0.00 +0.019 C BRANCH 11 12 ATOM 12 C LIG 1 -6.278 0.419 0.930 0.00 0.00 +0.101 C BRANCH 12 13 ATOM 13 N LIG 1 -7.179 0.168 2.066 0.00 0.00 -0.344 N ATOM 14 H LIG 1 -7.159 0.969 2.699 0.00 0.00 +0.146 HD BRANCH 13 15 ATOM 15 C LIG 1 -8.511 -0.103 1.697 0.00 0.00 +0.028 A ATOM 16 C LIG 1 -9.462 0.926 1.670 0.00 0.00 +0.036 A ATOM 17 C LIG 1 -10.743 0.603 1.266 0.00 0.00 +0.051 A ATOM 18 C LIG 1 -11.933 1.440 1.144 0.00 0.00 +0.255 C ATOM 19 N LIG 1 -12.949 0.625 0.722 0.00 0.00 -0.222 N ATOM 20 C LIG 1 -12.513 -0.657 0.532 0.00 0.00 +0.254 C ATOM 21 O LIG 1 -13.144 -1.630 0.169 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 -11.950 2.638 1.356 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 -11.094 -0.676 0.880 0.00 0.00 +0.050 A ATOM 24 C LIG 1 -10.183 -1.710 0.881 0.00 0.00 +0.015 A ATOM 25 C LIG 1 -8.879 -1.408 1.290 0.00 0.00 +0.024 A BRANCH 19 26 ATOM 26 C LIG 1 -14.312 1.090 0.512 0.00 0.00 +0.171 C ATOM 27 C LIG 1 -15.257 0.312 1.427 0.00 0.00 +0.240 C ATOM 28 O LIG 1 -15.103 0.258 2.647 0.00 0.00 -0.273 OA ATOM 29 N LIG 1 -16.276 -0.382 0.823 0.00 0.00 -0.255 N ATOM 30 H LIG 1 -16.880 -0.898 1.448 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 -16.369 -0.748 -0.495 0.00 0.00 +0.219 C ATOM 32 O LIG 1 -17.223 -1.551 -0.863 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 -15.353 -0.169 -1.448 0.00 0.00 +0.098 C ATOM 34 C LIG 1 -14.767 1.138 -0.945 0.00 0.00 +0.041 C ENDBRANCH 19 26 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 BRANCH 1 35 ATOM 35 C LIG 1 3.133 0.238 1.597 0.00 0.00 +0.232 C BRANCH 35 36 ATOM 36 O LIG 1 3.678 0.964 0.483 0.00 0.00 -0.489 OA BRANCH 36 40 ATOM 37 C LIG 1 6.943 -0.949 -1.366 0.00 0.00 -0.035 A ATOM 38 C LIG 1 5.689 -0.855 -1.992 0.00 0.00 +0.027 A ATOM 39 C LIG 1 4.606 -0.210 -1.369 0.00 0.00 +0.095 A ATOM 40 C LIG 1 4.754 0.332 -0.088 0.00 0.00 +0.156 A ATOM 41 C LIG 1 6.006 0.287 0.533 0.00 0.00 +0.084 A ATOM 42 CL LIG 1 6.295 1.034 2.064 0.00 0.00 -0.080 Cl ATOM 43 C LIG 1 7.079 -0.357 -0.093 0.00 0.00 +0.028 A BRANCH 37 45 ATOM 44 C LIG 1 8.363 -2.973 -1.185 0.00 0.00 +0.021 C ATOM 45 C LIG 1 8.153 -1.673 -2.008 0.00 0.00 +0.015 C ATOM 46 C LIG 1 7.904 -2.130 -3.469 0.00 0.00 +0.021 C BRANCH 45 47 ATOM 47 C LIG 1 9.395 -0.752 -2.041 0.00 0.00 -0.037 A ATOM 48 C LIG 1 9.314 0.507 -2.664 0.00 0.00 +0.008 A ATOM 49 C LIG 1 10.418 1.363 -2.714 0.00 0.00 +0.046 A ATOM 50 C LIG 1 11.637 0.987 -2.151 0.00 0.00 +0.121 A ATOM 51 C LIG 1 11.735 -0.253 -1.525 0.00 0.00 +0.046 A ATOM 52 C LIG 1 10.628 -1.112 -1.474 0.00 0.00 +0.008 A BRANCH 50 53 ATOM 53 O LIG 1 12.630 1.918 -2.267 0.00 0.00 -0.486 OA BRANCH 53 54 ATOM 54 C LIG 1 13.957 1.545 -1.878 0.00 0.00 +0.284 C BRANCH 54 55 ATOM 55 C LIG 1 14.206 1.733 -0.398 0.00 0.00 +0.082 A ATOM 56 N LIG 1 14.809 0.718 0.265 0.00 0.00 -0.237 NA ATOM 57 C LIG 1 15.034 0.915 1.575 0.00 0.00 +0.221 A ATOM 58 N LIG 1 14.726 2.017 2.274 0.00 0.00 -0.244 NA ATOM 59 C LIG 1 14.130 2.999 1.575 0.00 0.00 +0.114 A ATOM 60 C LIG 1 13.847 2.912 0.231 0.00 0.00 +0.046 A ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 45 47 ENDBRANCH 37 45 BRANCH 39 61 ATOM 61 C LIG 1 3.357 -0.127 -2.070 0.00 0.00 +0.103 C ATOM 62 N LIG 1 2.357 -0.083 -2.660 0.00 0.00 -0.191 NA ENDBRANCH 39 61 ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 16