REMARK Name = LIG001178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.138 0.336 1.415 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -0.647 1.418 2.135 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -1.540 2.862 2.408 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 0.626 1.284 2.635 0.00 0.00 +0.137 A ATOM 5 N LIG 1 1.384 0.184 2.460 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.840 -0.815 1.760 0.00 0.00 +0.217 A ATOM 7 N LIG 1 -0.386 -0.771 1.224 0.00 0.00 -0.198 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -2.444 0.422 0.855 0.00 0.00 -0.297 N ATOM 9 H LIG 1 -3.070 0.789 1.585 0.00 0.00 +0.154 HD BRANCH 8 11 ATOM 10 C LIG 1 -4.517 -0.491 -0.139 0.00 0.00 +0.110 A ATOM 11 C LIG 1 -3.111 -0.457 -0.030 0.00 0.00 +0.058 A ATOM 12 C LIG 1 -2.393 -1.239 -0.951 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -3.034 -2.075 -1.873 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -4.421 -2.135 -1.915 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -5.167 -1.341 -1.052 0.00 0.00 +0.029 A BRANCH 10 16 ATOM 16 S LIG 1 -5.565 0.513 0.900 0.00 0.00 +0.001 S ATOM 17 O LIG 1 -4.754 1.004 2.002 0.00 0.00 -0.169 OA ATOM 18 O LIG 1 -6.758 -0.270 1.169 0.00 0.00 -0.169 OA BRANCH 16 20 ATOM 19 C LIG 1 -4.817 2.715 -0.593 0.00 0.00 +0.032 C ATOM 20 C LIG 1 -6.027 1.904 -0.142 0.00 0.00 +0.130 C ATOM 21 C LIG 1 -7.019 2.797 0.598 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 1.540 -1.983 1.528 0.00 0.00 -0.309 N ATOM 23 H LIG 1 1.031 -2.472 0.799 0.00 0.00 +0.149 HD BRANCH 22 24 ATOM 24 C LIG 1 2.989 -1.927 1.338 0.00 0.00 +0.090 C ATOM 25 C LIG 1 3.460 -0.869 0.316 0.00 0.00 +0.130 C ATOM 26 N LIG 1 4.912 -0.923 0.083 0.00 0.00 -0.294 N ATOM 27 C LIG 1 5.544 -0.593 -1.121 0.00 0.00 +0.267 C ATOM 28 O LIG 1 6.724 -0.888 -1.329 0.00 0.00 -0.268 OA ATOM 29 C LIG 1 5.742 -1.429 1.175 0.00 0.00 +0.108 C ATOM 30 C LIG 1 5.110 -1.174 2.538 0.00 0.00 +0.021 C ATOM 31 C LIG 1 3.747 -1.854 2.673 0.00 0.00 +0.025 C BRANCH 27 32 ATOM 32 C LIG 1 4.814 0.130 -2.207 0.00 0.00 +0.148 A ATOM 33 N LIG 1 3.753 0.900 -1.873 0.00 0.00 -0.145 NA ATOM 34 N LIG 1 3.082 1.594 -2.842 0.00 0.00 -0.157 NA ATOM 35 C LIG 1 3.502 1.520 -4.121 0.00 0.00 +0.135 A ATOM 36 C LIG 1 4.591 0.759 -4.500 0.00 0.00 +0.024 A ATOM 37 C LIG 1 5.268 0.048 -3.516 0.00 0.00 +0.036 A ENDBRANCH 27 32 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 7