REMARK Name = LIG000922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.888 0.258 -1.384 0.00 0.00 +0.022 C ATOM 2 C LIG 1 0.278 1.177 -0.313 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -1.224 0.935 -0.190 0.00 0.00 +0.085 C ATOM 4 N LIG 1 -1.582 -0.443 0.184 0.00 0.00 -0.302 NA ATOM 5 C LIG 1 -0.504 -1.415 -0.048 0.00 0.00 +0.085 C ATOM 6 C LIG 1 0.240 -1.143 -1.357 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 2.619 2.066 -3.076 0.00 0.00 +0.044 C ATOM 8 C LIG 1 3.210 1.125 -2.060 0.00 0.00 -0.045 A ATOM 9 C LIG 1 2.410 0.262 -1.277 0.00 0.00 -0.038 A ATOM 10 C LIG 1 3.054 -0.577 -0.352 0.00 0.00 +0.051 A ATOM 11 C LIG 1 4.449 -0.599 -0.250 0.00 0.00 +0.142 A ATOM 12 C LIG 1 5.257 0.264 -1.006 0.00 0.00 +0.076 A ATOM 13 C LIG 1 4.615 1.109 -1.913 0.00 0.00 +0.030 A BRANCH 12 14 ATOM 14 N LIG 1 6.645 0.208 -0.828 0.00 0.00 -0.281 N ATOM 15 H LIG 1 6.943 -0.428 -0.100 0.00 0.00 +0.155 HD BRANCH 14 16 ATOM 16 C LIG 1 7.734 0.858 -1.389 0.00 0.00 +0.221 A ATOM 17 N LIG 1 8.931 0.482 -0.905 0.00 0.00 -0.198 NA ATOM 18 C LIG 1 10.049 1.049 -1.402 0.00 0.00 +0.147 A ATOM 19 C LIG 1 9.974 2.032 -2.383 0.00 0.00 +0.099 A ATOM 20 CL LIG 1 11.353 2.818 -3.043 0.00 0.00 -0.078 Cl ATOM 21 C LIG 1 8.713 2.359 -2.817 0.00 0.00 +0.137 A ATOM 22 N LIG 1 7.590 1.787 -2.342 0.00 0.00 -0.221 NA BRANCH 18 23 ATOM 23 N LIG 1 11.333 0.677 -0.909 0.00 0.00 -0.297 N ATOM 24 H LIG 1 11.949 0.569 -1.727 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 11.709 -0.205 0.132 0.00 0.00 +0.058 A ATOM 26 C LIG 1 13.041 -0.652 0.269 0.00 0.00 +0.110 A ATOM 27 C LIG 1 13.431 -1.523 1.301 0.00 0.00 +0.029 A ATOM 28 C LIG 1 12.507 -1.909 2.265 0.00 0.00 +0.002 A ATOM 29 C LIG 1 11.209 -1.419 2.202 0.00 0.00 +0.002 A ATOM 30 C LIG 1 10.822 -0.569 1.157 0.00 0.00 +0.025 A BRANCH 26 31 ATOM 31 S LIG 1 14.296 -0.136 -0.890 0.00 0.00 +0.001 S ATOM 32 O LIG 1 15.432 -1.028 -0.749 0.00 0.00 -0.169 OA ATOM 33 O LIG 1 13.628 0.001 -2.175 0.00 0.00 -0.169 OA BRANCH 31 34 ATOM 34 C LIG 1 14.773 1.507 -0.330 0.00 0.00 +0.130 C ATOM 35 C LIG 1 15.354 1.487 1.079 0.00 0.00 +0.032 C ATOM 36 C LIG 1 15.773 2.115 -1.311 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 5.066 -1.427 0.661 0.00 0.00 -0.488 OA BRANCH 37 38 ATOM 38 C LIG 1 4.878 -2.821 0.362 0.00 0.00 +0.167 C ATOM 39 C LIG 1 6.170 -3.365 -0.242 0.00 0.00 +0.051 C ATOM 40 C LIG 1 4.561 -3.529 1.675 0.00 0.00 +0.051 C ENDBRANCH 37 38 ENDBRANCH 11 37 ENDBRANCH 1 9 BRANCH 4 41 ATOM 41 C LIG 1 -2.130 -0.509 1.547 0.00 0.00 +0.093 C BRANCH 41 42 ATOM 42 C LIG 1 -2.657 -1.870 2.004 0.00 0.00 +0.111 C BRANCH 42 43 ATOM 43 C LIG 1 -3.623 -2.549 1.055 0.00 0.00 +0.217 C ATOM 44 N LIG 1 -4.799 -1.909 0.779 0.00 0.00 -0.300 N ATOM 45 C LIG 1 -5.517 -0.829 1.447 0.00 0.00 +0.119 C ATOM 46 C LIG 1 -6.713 -1.294 0.670 0.00 0.00 +0.033 C ATOM 47 C LIG 1 -8.032 -1.429 1.361 0.00 0.00 +0.116 C ATOM 48 N LIG 1 -8.420 -0.233 0.649 0.00 0.00 -0.329 N ATOM 49 C LIG 1 -7.350 -0.360 -0.314 0.00 0.00 +0.116 C ATOM 50 C LIG 1 -5.991 -2.501 0.168 0.00 0.00 +0.119 C ATOM 51 O LIG 1 -3.373 -3.666 0.597 0.00 0.00 -0.276 OA BRANCH 48 52 ATOM 52 C LIG 1 -9.732 0.229 0.416 0.00 0.00 +0.030 A ATOM 53 C LIG 1 -10.767 -0.094 1.308 0.00 0.00 +0.037 A ATOM 54 C LIG 1 -12.033 0.389 1.034 0.00 0.00 +0.051 A ATOM 55 C LIG 1 -13.285 0.228 1.770 0.00 0.00 +0.255 C ATOM 56 N LIG 1 -14.244 0.908 1.067 0.00 0.00 -0.222 N ATOM 57 C LIG 1 -13.722 1.494 -0.052 0.00 0.00 +0.254 C ATOM 58 O LIG 1 -14.287 2.145 -0.908 0.00 0.00 -0.270 OA ATOM 59 O LIG 1 -13.388 -0.378 2.819 0.00 0.00 -0.270 OA ATOM 60 C LIG 1 -12.298 1.171 -0.071 0.00 0.00 +0.050 A ATOM 61 C LIG 1 -11.311 1.522 -0.965 0.00 0.00 +0.015 A ATOM 62 C LIG 1 -10.018 1.048 -0.707 0.00 0.00 +0.024 A BRANCH 56 63 ATOM 63 C LIG 1 -15.643 0.956 1.470 0.00 0.00 +0.171 C ATOM 64 C LIG 1 -16.498 0.297 0.388 0.00 0.00 +0.240 C ATOM 65 O LIG 1 -16.275 -0.837 -0.035 0.00 0.00 -0.273 OA ATOM 66 N LIG 1 -17.516 1.049 -0.141 0.00 0.00 -0.255 N ATOM 67 H LIG 1 -18.061 0.593 -0.860 0.00 0.00 +0.158 HD ATOM 68 C LIG 1 -17.626 2.415 -0.131 0.00 0.00 +0.219 C ATOM 69 O LIG 1 -18.435 2.983 -0.861 0.00 0.00 -0.275 OA ATOM 70 C LIG 1 -16.679 3.178 0.761 0.00 0.00 +0.098 C ATOM 71 C LIG 1 -16.149 2.330 1.903 0.00 0.00 +0.041 C ENDBRANCH 56 63 ENDBRANCH 48 52 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 14