REMARK Name = LIG001034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.607 -1.511 -0.986 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -1.128 -1.726 -2.270 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -2.083 -2.365 -3.547 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 0.184 -1.381 -2.487 0.00 0.00 +0.137 A ATOM 5 N LIG 1 0.989 -0.867 -1.535 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.457 -0.704 -0.321 0.00 0.00 +0.217 A ATOM 7 N LIG 1 -0.810 -1.004 -0.017 0.00 0.00 -0.198 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -2.945 -1.857 -0.673 0.00 0.00 -0.297 N ATOM 9 H LIG 1 -3.574 -1.619 -1.450 0.00 0.00 +0.154 HD BRANCH 8 11 ATOM 10 C LIG 1 -4.842 -1.289 0.814 0.00 0.00 +0.110 A ATOM 11 C LIG 1 -3.571 -1.848 0.590 0.00 0.00 +0.058 A ATOM 12 C LIG 1 -2.909 -2.399 1.701 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -3.498 -2.425 2.969 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -4.769 -1.895 3.159 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -5.445 -1.327 2.083 0.00 0.00 +0.029 A BRANCH 10 16 ATOM 16 S LIG 1 -5.755 -0.485 -0.488 0.00 0.00 +0.001 S ATOM 17 O LIG 1 -5.119 -0.821 -1.752 0.00 0.00 -0.169 OA ATOM 18 O LIG 1 -7.155 -0.802 -0.270 0.00 0.00 -0.169 OA BRANCH 16 20 ATOM 19 C LIG 1 -4.046 1.671 -0.243 0.00 0.00 +0.032 C ATOM 20 C LIG 1 -5.516 1.271 -0.178 0.00 0.00 +0.130 C ATOM 21 C LIG 1 -6.335 2.087 -1.176 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 1.206 -0.206 0.724 0.00 0.00 -0.309 N ATOM 23 H LIG 1 0.541 0.045 1.448 0.00 0.00 +0.149 HD BRANCH 22 24 ATOM 24 C LIG 1 2.263 0.774 0.490 0.00 0.00 +0.090 C ATOM 25 C LIG 1 3.506 0.200 -0.214 0.00 0.00 +0.130 C ATOM 26 N LIG 1 4.561 1.220 -0.363 0.00 0.00 -0.296 N ATOM 27 C LIG 1 5.897 0.855 -0.578 0.00 0.00 +0.248 C ATOM 28 O LIG 1 6.670 1.500 -1.281 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 4.123 2.456 -1.013 0.00 0.00 +0.108 C ATOM 30 C LIG 1 2.895 3.058 -0.335 0.00 0.00 +0.021 C ATOM 31 C LIG 1 1.760 2.042 -0.210 0.00 0.00 +0.025 C BRANCH 27 32 ATOM 32 C LIG 1 6.436 -0.337 0.100 0.00 0.00 +0.058 A ATOM 33 C LIG 1 7.256 -1.193 -0.610 0.00 0.00 +0.148 A ATOM 34 N LIG 1 7.804 -2.289 -0.046 0.00 0.00 -0.157 NA ATOM 35 N LIG 1 7.567 -2.552 1.271 0.00 0.00 -0.158 NA ATOM 36 C LIG 1 6.801 -1.708 1.994 0.00 0.00 +0.135 A ATOM 37 C LIG 1 6.219 -0.582 1.451 0.00 0.00 +0.036 A ENDBRANCH 27 32 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 7