REMARK Name = LIG001955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.379 -3.253 -0.342 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.270 -4.075 -0.591 0.00 0.00 +0.025 A ATOM 3 C LIG 1 0.033 -3.561 -0.612 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.273 -2.204 -0.377 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.827 -1.389 -0.094 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -2.131 -1.907 -0.074 0.00 0.00 +0.025 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.581 -1.684 -0.393 0.00 0.00 -0.329 N ATOM 8 C LIG 1 1.979 -0.314 -0.616 0.00 0.00 +0.116 C ATOM 9 C LIG 1 3.333 -0.869 -0.928 0.00 0.00 +0.033 C ATOM 10 C LIG 1 4.159 -0.269 -2.014 0.00 0.00 +0.116 C ATOM 11 N LIG 1 5.011 0.232 -0.961 0.00 0.00 -0.329 N ATOM 12 C LIG 1 4.456 -0.653 0.037 0.00 0.00 +0.116 C ATOM 13 C LIG 1 2.729 -2.225 -1.080 0.00 0.00 +0.116 C BRANCH 11 14 ATOM 14 C LIG 1 6.333 0.707 -1.064 0.00 0.00 +0.030 A ATOM 15 C LIG 1 7.180 0.709 0.056 0.00 0.00 +0.037 A ATOM 16 C LIG 1 8.462 1.200 -0.102 0.00 0.00 +0.051 A ATOM 17 C LIG 1 9.552 1.322 0.862 0.00 0.00 +0.255 C ATOM 18 N LIG 1 10.608 1.879 0.196 0.00 0.00 -0.222 N ATOM 19 C LIG 1 10.302 2.118 -1.116 0.00 0.00 +0.254 C ATOM 20 O LIG 1 11.008 2.565 -2.000 0.00 0.00 -0.270 OA ATOM 21 O LIG 1 9.478 0.985 2.027 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 8.919 1.689 -1.309 0.00 0.00 +0.050 A ATOM 23 C LIG 1 8.120 1.714 -2.431 0.00 0.00 +0.015 A ATOM 24 C LIG 1 6.816 1.220 -2.296 0.00 0.00 +0.024 A BRANCH 18 25 ATOM 25 C LIG 1 11.905 2.185 0.782 0.00 0.00 +0.171 C ATOM 26 C LIG 1 11.723 3.197 1.913 0.00 0.00 +0.240 C ATOM 27 O LIG 1 11.069 4.231 1.785 0.00 0.00 -0.273 OA ATOM 28 N LIG 1 12.318 2.893 3.113 0.00 0.00 -0.255 N ATOM 29 H LIG 1 12.197 3.587 3.839 0.00 0.00 +0.158 HD ATOM 30 C LIG 1 12.585 1.635 3.585 0.00 0.00 +0.219 C ATOM 31 O LIG 1 12.813 1.449 4.778 0.00 0.00 -0.275 OA ATOM 32 C LIG 1 12.514 0.499 2.595 0.00 0.00 +0.098 C ATOM 33 C LIG 1 12.739 0.965 1.168 0.00 0.00 +0.041 C ENDBRANCH 18 25 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 34 ATOM 34 N LIG 1 -3.652 -3.845 -0.309 0.00 0.00 -0.298 N ATOM 35 H LIG 1 -3.659 -4.816 -0.630 0.00 0.00 +0.154 HD BRANCH 34 38 ATOM 36 C LIG 1 -6.416 -1.480 -0.143 0.00 0.00 +0.142 A ATOM 37 N LIG 1 -5.152 -1.962 -0.240 0.00 0.00 -0.213 NA ATOM 38 C LIG 1 -4.961 -3.308 -0.274 0.00 0.00 +0.156 A ATOM 39 C LIG 1 -6.084 -4.157 -0.203 0.00 0.00 +0.165 A ATOM 40 N LIG 1 -7.373 -3.716 -0.101 0.00 0.00 -0.244 NA ATOM 41 C LIG 1 -7.495 -2.368 -0.085 0.00 0.00 +0.155 A BRANCH 36 44 ATOM 42 C LIG 1 -7.556 1.872 1.170 0.00 0.00 +0.095 C ATOM 43 C LIG 1 -7.174 0.367 1.182 0.00 0.00 +0.129 C ATOM 44 N LIG 1 -6.640 -0.093 -0.114 0.00 0.00 -0.312 N ATOM 45 C LIG 1 -5.537 0.695 -0.657 0.00 0.00 +0.106 C ATOM 46 C LIG 1 -6.007 2.136 -0.835 0.00 0.00 +0.021 C ATOM 47 C LIG 1 -6.459 2.718 0.500 0.00 0.00 +0.025 C BRANCH 42 52 ATOM 48 C LIG 1 -11.949 1.696 -1.238 0.00 0.00 +0.133 C ATOM 49 N LIG 1 -10.807 2.240 -0.545 0.00 0.00 -0.287 N ATOM 50 C LIG 1 -9.662 1.478 -0.273 0.00 0.00 +0.305 C ATOM 51 O LIG 1 -9.429 0.381 -0.749 0.00 0.00 -0.252 OA ATOM 52 N LIG 1 -8.904 2.190 0.666 0.00 0.00 -0.279 N ATOM 53 C LIG 1 -9.523 3.474 0.935 0.00 0.00 +0.128 C ATOM 54 C LIG 1 -10.938 3.312 0.408 0.00 0.00 +0.128 C ENDBRANCH 42 52 ENDBRANCH 36 44 BRANCH 39 55 ATOM 55 C LIG 1 -5.938 -5.646 -0.288 0.00 0.00 +0.263 C ATOM 56 O LIG 1 -4.870 -6.202 -0.524 0.00 0.00 -0.269 OA ATOM 57 N LIG 1 -7.094 -6.362 -0.115 0.00 0.00 -0.324 N ATOM 58 H LIG 1 -7.091 -7.360 -0.266 0.00 0.00 +0.145 HD ATOM 59 H LIG 1 -7.974 -5.861 -0.040 0.00 0.00 +0.145 HD ENDBRANCH 39 55 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 8