REMARK Name = LIG001213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.125 -1.971 0.159 0.00 0.00 -0.268 N ATOM 2 N LIG 1 -1.302 -0.836 -0.541 0.00 0.00 -0.179 NA ATOM 3 C LIG 1 -2.611 -0.824 -0.798 0.00 0.00 +0.143 A ATOM 4 C LIG 1 -3.285 -1.946 -0.262 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -2.284 -2.672 0.352 0.00 0.00 +0.117 A ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 4.255 -0.825 0.720 0.00 0.00 +0.216 C ATOM 7 N LIG 1 2.952 -1.272 0.521 0.00 0.00 -0.301 N ATOM 8 C LIG 1 2.613 -2.569 -0.065 0.00 0.00 +0.110 C ATOM 9 C LIG 1 1.155 -2.658 -0.496 0.00 0.00 +0.046 C ATOM 10 C LIG 1 0.202 -2.322 0.662 0.00 0.00 +0.110 C ATOM 11 C LIG 1 0.751 -1.238 1.606 0.00 0.00 +0.046 C ATOM 12 C LIG 1 1.839 -0.413 0.933 0.00 0.00 +0.110 C ATOM 13 O LIG 1 4.505 0.274 1.220 0.00 0.00 -0.276 OA BRANCH 6 14 ATOM 14 C LIG 1 5.374 -1.782 0.332 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 C LIG 1 6.751 -1.179 0.610 0.00 0.00 +0.089 C BRANCH 15 16 ATOM 16 C LIG 1 7.117 -0.133 -0.430 0.00 0.00 +0.164 C ATOM 17 O LIG 1 6.668 -0.173 -1.575 0.00 0.00 -0.292 OA BRANCH 16 21 ATOM 18 C LIG 1 9.892 3.020 0.517 0.00 0.00 +0.120 A ATOM 19 C LIG 1 9.818 1.889 1.335 0.00 0.00 +0.046 A ATOM 20 C LIG 1 8.921 0.853 1.049 0.00 0.00 +0.015 A ATOM 21 C LIG 1 8.084 0.944 -0.066 0.00 0.00 +0.018 A ATOM 22 C LIG 1 8.166 2.073 -0.891 0.00 0.00 +0.015 A ATOM 23 C LIG 1 9.064 3.108 -0.601 0.00 0.00 +0.046 A BRANCH 18 25 ATOM 24 C LIG 1 10.865 5.159 0.164 0.00 0.00 +0.277 C ATOM 25 O LIG 1 10.811 3.952 0.914 0.00 0.00 -0.495 OA ENDBRANCH 18 25 ENDBRANCH 16 21 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 1 10 BRANCH 4 26 ATOM 26 C LIG 1 -4.692 -2.299 -0.274 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -5.674 -1.310 -0.358 0.00 0.00 +0.059 A ATOM 28 C LIG 1 -7.023 -1.669 -0.350 0.00 0.00 +0.161 A ATOM 29 C LIG 1 -7.360 -3.031 -0.313 0.00 0.00 +0.158 A ATOM 30 N LIG 1 -6.432 -4.000 -0.231 0.00 0.00 -0.236 NA ATOM 31 C LIG 1 -5.130 -3.619 -0.210 0.00 0.00 +0.121 A BRANCH 29 32 ATOM 32 N LIG 1 -8.709 -3.427 -0.368 0.00 0.00 -0.340 N ATOM 33 H LIG 1 -9.205 -2.965 0.387 0.00 0.00 +0.144 HD ATOM 34 H LIG 1 -9.099 -3.049 -1.230 0.00 0.00 +0.144 HD ENDBRANCH 29 32 BRANCH 28 35 ATOM 35 O LIG 1 -8.046 -0.757 -0.433 0.00 0.00 -0.481 OA BRANCH 35 36 ATOM 36 C LIG 1 -7.936 0.377 0.448 0.00 0.00 +0.204 C ATOM 37 C LIG 1 -9.315 0.632 1.065 0.00 0.00 +0.057 C BRANCH 36 38 ATOM 38 C LIG 1 -7.423 1.622 -0.269 0.00 0.00 +0.032 A ATOM 39 C LIG 1 -7.899 2.027 -1.537 0.00 0.00 +0.084 A ATOM 40 CL LIG 1 -9.131 1.166 -2.398 0.00 0.00 -0.080 Cl ATOM 41 C LIG 1 -7.394 3.181 -2.154 0.00 0.00 +0.142 A ATOM 42 F LIG 1 -7.842 3.565 -3.359 0.00 0.00 -0.204 F ATOM 43 C LIG 1 -6.420 3.959 -1.544 0.00 0.00 +0.041 A ATOM 44 C LIG 1 -5.947 3.591 -0.290 0.00 0.00 +0.023 A ATOM 45 C LIG 1 -6.445 2.443 0.343 0.00 0.00 +0.049 A ATOM 46 CL LIG 1 -5.794 2.104 1.911 0.00 0.00 -0.083 Cl ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 4 26 TORSDOF 11