REMARK Name = LIG001053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.503 -2.414 -0.733 0.00 0.00 +0.049 A ATOM 2 C LIG 1 1.251 -2.183 0.430 0.00 0.00 +0.030 A ATOM 3 C LIG 1 2.493 -1.578 0.303 0.00 0.00 -0.016 A ATOM 4 C LIG 1 3.472 -1.184 1.358 0.00 0.00 +0.144 C ATOM 5 N LIG 1 4.590 -0.665 0.576 0.00 0.00 -0.282 N ATOM 6 C LIG 1 4.297 -0.607 -0.781 0.00 0.00 +0.248 C ATOM 7 O LIG 1 4.972 -0.140 -1.677 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 2.981 -1.229 -0.955 0.00 0.00 +0.042 A ATOM 9 C LIG 1 2.280 -1.466 -2.121 0.00 0.00 +0.015 A ATOM 10 C LIG 1 1.025 -2.074 -2.001 0.00 0.00 +0.025 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 5.695 0.089 1.157 0.00 0.00 +0.163 C ATOM 12 C LIG 1 5.239 1.450 1.712 0.00 0.00 +0.240 C ATOM 13 O LIG 1 4.153 1.974 1.467 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 6.146 2.086 2.529 0.00 0.00 -0.255 N ATOM 15 H LIG 1 5.827 2.968 2.910 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.156 1.486 3.238 0.00 0.00 +0.219 C ATOM 17 O LIG 1 7.675 2.049 4.197 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 7.598 0.124 2.760 0.00 0.00 +0.098 C ATOM 19 C LIG 1 6.418 -0.690 2.251 0.00 0.00 +0.041 C ENDBRANCH 5 11 BRANCH 1 20 ATOM 20 N LIG 1 -0.782 -3.035 -0.682 0.00 0.00 -0.207 N ATOM 21 H LIG 1 -1.161 -3.357 -1.568 0.00 0.00 +0.175 HD BRANCH 20 22 ATOM 22 S LIG 1 -1.995 -2.364 0.260 0.00 0.00 +0.109 S ATOM 23 O LIG 1 -3.223 -3.004 -0.143 0.00 0.00 -0.138 OA ATOM 24 O LIG 1 -1.581 -2.298 1.639 0.00 0.00 -0.138 OA BRANCH 22 25 ATOM 25 N LIG 1 -2.022 -0.800 -0.327 0.00 0.00 -0.174 NA ATOM 26 H LIG 1 -2.392 -0.168 0.391 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 -2.640 -0.548 -1.648 0.00 0.00 +0.148 C BRANCH 27 28 ATOM 28 C LIG 1 -4.130 -0.234 -1.505 0.00 0.00 +0.246 C BRANCH 28 29 ATOM 29 O LIG 1 -4.257 0.903 -0.629 0.00 0.00 -0.489 OA BRANCH 29 32 ATOM 30 C LIG 1 -5.029 3.063 -2.308 0.00 0.00 +0.047 C ATOM 31 C LIG 1 -5.977 2.389 -1.354 0.00 0.00 -0.007 A ATOM 32 C LIG 1 -5.566 1.312 -0.550 0.00 0.00 +0.142 A ATOM 33 C LIG 1 -6.456 0.729 0.364 0.00 0.00 +0.083 A ATOM 34 CL LIG 1 -5.961 -0.523 1.442 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 -7.777 1.174 0.431 0.00 0.00 +0.024 A ATOM 36 C LIG 1 -8.205 2.215 -0.394 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -7.310 2.820 -1.280 0.00 0.00 +0.007 A ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 8