REMARK Name = LIG001862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.066 1.899 0.787 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -1.703 3.079 0.152 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -2.810 4.344 -0.203 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -0.381 3.190 -0.203 0.00 0.00 +0.137 A ATOM 5 N LIG 1 0.539 2.235 0.040 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.113 1.134 0.664 0.00 0.00 +0.217 A ATOM 7 N LIG 1 -1.154 0.933 1.043 0.00 0.00 -0.198 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -3.408 1.714 1.204 0.00 0.00 -0.297 N ATOM 9 H LIG 1 -4.060 2.090 0.505 0.00 0.00 +0.154 HD BRANCH 8 11 ATOM 10 C LIG 1 -5.124 -0.019 1.629 0.00 0.00 +0.110 A ATOM 11 C LIG 1 -3.939 0.657 1.971 0.00 0.00 +0.058 A ATOM 12 C LIG 1 -3.263 0.223 3.124 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -3.760 -0.814 3.921 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -4.951 -1.445 3.581 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -5.636 -1.050 2.436 0.00 0.00 +0.029 A BRANCH 10 16 ATOM 16 S LIG 1 -6.037 0.377 0.152 0.00 0.00 +0.001 S ATOM 17 O LIG 1 -5.539 1.645 -0.353 0.00 0.00 -0.169 OA ATOM 18 O LIG 1 -7.443 0.224 0.479 0.00 0.00 -0.169 OA BRANCH 16 20 ATOM 19 C LIG 1 -6.378 -0.755 -2.304 0.00 0.00 +0.032 C ATOM 20 C LIG 1 -5.583 -0.919 -1.011 0.00 0.00 +0.130 C ATOM 21 C LIG 1 -4.086 -0.929 -1.306 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 0.993 0.106 0.972 0.00 0.00 -0.309 N ATOM 23 H LIG 1 0.386 -0.679 1.192 0.00 0.00 +0.149 HD BRANCH 22 24 ATOM 24 C LIG 1 2.026 -0.171 -0.034 0.00 0.00 +0.090 C ATOM 25 C LIG 1 3.194 0.845 0.072 0.00 0.00 +0.130 C ATOM 26 N LIG 1 4.478 0.252 -0.311 0.00 0.00 -0.296 N ATOM 27 C LIG 1 4.928 0.455 -1.616 0.00 0.00 +0.250 C ATOM 28 O LIG 1 4.240 0.977 -2.490 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 4.928 -0.859 0.533 0.00 0.00 +0.108 C ATOM 30 C LIG 1 3.750 -1.629 1.141 0.00 0.00 +0.021 C ATOM 31 C LIG 1 2.545 -1.613 0.199 0.00 0.00 +0.025 C BRANCH 27 32 ATOM 32 C LIG 1 6.290 0.043 -1.979 0.00 0.00 +0.073 A ATOM 33 C LIG 1 7.384 0.237 -1.165 0.00 0.00 +0.127 A ATOM 34 N LIG 1 8.641 -0.130 -1.503 0.00 0.00 -0.243 NA ATOM 35 C LIG 1 8.779 -0.679 -2.722 0.00 0.00 +0.221 A ATOM 36 N LIG 1 7.792 -0.888 -3.610 0.00 0.00 -0.243 NA ATOM 37 C LIG 1 6.556 -0.502 -3.216 0.00 0.00 +0.127 A ENDBRANCH 27 32 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 7