REMARK Name = LIG001489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.888 1.182 0.047 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -1.680 2.391 0.702 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -2.858 3.136 1.710 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -0.456 2.984 0.506 0.00 0.00 +0.137 A ATOM 5 N LIG 1 0.509 2.457 -0.272 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.229 1.297 -0.873 0.00 0.00 +0.217 A ATOM 7 N LIG 1 -0.931 0.644 -0.740 0.00 0.00 -0.198 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -3.145 0.530 0.206 0.00 0.00 -0.297 N ATOM 9 H LIG 1 -3.359 0.530 1.213 0.00 0.00 +0.154 HD BRANCH 8 11 ATOM 10 C LIG 1 -4.809 -1.284 0.079 0.00 0.00 +0.110 A ATOM 11 C LIG 1 -3.678 -0.615 -0.434 0.00 0.00 +0.058 A ATOM 12 C LIG 1 -3.206 -1.054 -1.681 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -3.756 -2.167 -2.329 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -4.817 -2.858 -1.757 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -5.351 -2.416 -0.552 0.00 0.00 +0.029 A BRANCH 10 16 ATOM 16 S LIG 1 -5.595 -0.722 1.579 0.00 0.00 +0.001 S ATOM 17 O LIG 1 -4.532 -0.186 2.416 0.00 0.00 -0.169 OA ATOM 18 O LIG 1 -6.440 -1.794 2.072 0.00 0.00 -0.169 OA BRANCH 16 20 ATOM 19 C LIG 1 -7.271 1.312 2.271 0.00 0.00 +0.032 C ATOM 20 C LIG 1 -6.637 0.647 1.052 0.00 0.00 +0.130 C ATOM 21 C LIG 1 -7.713 0.205 0.067 0.00 0.00 +0.032 C ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 8 11 ENDBRANCH 1 8 BRANCH 6 22 ATOM 22 N LIG 1 1.168 0.678 -1.680 0.00 0.00 -0.309 N ATOM 23 H LIG 1 0.865 -0.283 -1.794 0.00 0.00 +0.149 HD BRANCH 22 24 ATOM 24 C LIG 1 2.574 0.870 -1.313 0.00 0.00 +0.090 C ATOM 25 C LIG 1 2.903 0.174 0.032 0.00 0.00 +0.130 C ATOM 26 N LIG 1 4.314 -0.196 0.138 0.00 0.00 -0.296 N ATOM 27 C LIG 1 5.100 0.426 1.106 0.00 0.00 +0.248 C ATOM 28 O LIG 1 4.703 1.346 1.817 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 4.835 -1.082 -0.908 0.00 0.00 +0.108 C ATOM 30 C LIG 1 3.954 -1.094 -2.159 0.00 0.00 +0.021 C ATOM 31 C LIG 1 3.443 0.312 -2.465 0.00 0.00 +0.025 C BRANCH 27 32 ATOM 32 C LIG 1 6.492 -0.016 1.291 0.00 0.00 +0.055 A ATOM 33 C LIG 1 6.793 -1.335 1.594 0.00 0.00 +0.123 A ATOM 34 N LIG 1 8.056 -1.792 1.779 0.00 0.00 -0.263 NA ATOM 35 C LIG 1 9.049 -0.878 1.693 0.00 0.00 +0.111 A ATOM 36 C LIG 1 8.840 0.468 1.429 0.00 0.00 +0.020 A ATOM 37 C LIG 1 7.534 0.908 1.230 0.00 0.00 +0.016 A ENDBRANCH 27 32 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 7