REMARK Name = LIG001228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.380 0.199 -4.417 0.00 0.00 +0.154 C ATOM 2 N LIG 1 2.702 -0.045 -3.042 0.00 0.00 -0.295 N ATOM 3 C LIG 1 1.829 0.136 -1.962 0.00 0.00 +0.070 A ATOM 4 C LIG 1 2.524 -0.163 -0.792 0.00 0.00 +0.072 A ATOM 5 C LIG 1 1.935 -0.057 0.453 0.00 0.00 +0.051 A ATOM 6 C LIG 1 0.587 0.340 0.521 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -0.094 0.660 -0.679 0.00 0.00 +0.025 A ATOM 8 N LIG 1 3.827 -0.541 -1.149 0.00 0.00 -0.292 N ATOM 9 C LIG 1 0.519 0.552 -1.936 0.00 0.00 +0.030 A ATOM 10 C LIG 1 3.963 -0.447 -2.553 0.00 0.00 +0.330 A ATOM 11 O LIG 1 4.973 -0.658 -3.205 0.00 0.00 -0.246 OA ENDROOT BRANCH 6 12 ATOM 12 N LIG 1 -0.008 0.491 1.793 0.00 0.00 -0.298 N ATOM 13 H LIG 1 0.575 0.137 2.546 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -1.376 0.426 2.168 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -1.734 0.761 3.466 0.00 0.00 +0.099 A ATOM 16 CL LIG 1 -0.598 1.204 4.678 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 -3.075 0.706 3.754 0.00 0.00 +0.137 A ATOM 18 N LIG 1 -4.017 0.353 2.859 0.00 0.00 -0.221 NA ATOM 19 C LIG 1 -3.607 0.041 1.619 0.00 0.00 +0.220 A ATOM 20 N LIG 1 -2.312 0.075 1.262 0.00 0.00 -0.198 NA BRANCH 19 21 ATOM 21 N LIG 1 -4.544 -0.337 0.685 0.00 0.00 -0.299 N ATOM 22 C LIG 1 -5.960 -0.138 0.965 0.00 0.00 +0.113 C ATOM 23 C LIG 1 -6.731 0.151 -0.329 0.00 0.00 +0.032 C ATOM 24 C LIG 1 -6.538 -0.969 -1.366 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -5.162 -1.631 -1.286 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -4.110 -0.729 -0.647 0.00 0.00 +0.108 C BRANCH 23 27 ATOM 27 C LIG 1 -8.211 0.398 -0.033 0.00 0.00 +0.160 C BRANCH 27 28 ATOM 28 O LIG 1 -8.893 0.741 -1.232 0.00 0.00 -0.395 OA ATOM 29 H LIG 1 -9.823 0.902 -0.998 0.00 0.00 +0.209 HD ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 19 21 ENDBRANCH 12 14 ENDBRANCH 6 12 BRANCH 8 30 ATOM 30 C LIG 1 4.896 -0.856 -0.233 0.00 0.00 +0.130 C BRANCH 30 31 ATOM 31 C LIG 1 5.639 0.403 0.222 0.00 0.00 +0.056 C BRANCH 31 32 ATOM 32 C LIG 1 6.726 0.138 1.277 0.00 0.00 +0.062 C ATOM 33 C LIG 1 7.348 1.467 1.720 0.00 0.00 +0.041 C ATOM 34 C LIG 1 7.818 -0.806 0.770 0.00 0.00 +0.041 C BRANCH 32 35 ATOM 35 O LIG 1 6.105 -0.460 2.418 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 6.792 -0.596 3.095 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 9