REMARK Name = LIG000090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.881 -0.780 -0.742 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.428 -0.473 -1.149 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -0.738 0.591 -1.981 0.00 0.00 +0.311 C ATOM 4 N LIG 1 -0.567 1.855 -1.435 0.00 0.00 -0.275 N ATOM 5 C LIG 1 -0.765 3.025 -2.294 0.00 0.00 +0.205 C ATOM 6 C LIG 1 -2.015 3.847 -1.942 0.00 0.00 +0.231 C ATOM 7 O LIG 1 -2.513 4.662 -2.716 0.00 0.00 -0.274 OA ATOM 8 N LIG 1 -2.470 3.777 -0.644 0.00 0.00 -0.313 N ATOM 9 H LIG 1 -3.321 4.304 -0.486 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -2.146 2.669 0.234 0.00 0.00 +0.123 C ATOM 11 C LIG 1 -0.733 2.132 -0.006 0.00 0.00 +0.128 C ATOM 12 O LIG 1 -1.097 0.416 -3.145 0.00 0.00 -0.252 OA ATOM 13 C LIG 1 -1.042 -1.763 -1.371 0.00 0.00 +0.143 C ATOM 14 C LIG 1 -0.205 -2.700 -0.462 0.00 0.00 +0.162 C ATOM 15 N LIG 1 1.104 -1.992 -0.323 0.00 0.00 -0.258 NA ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 -2.552 -1.791 -1.207 0.00 0.00 -0.024 A ATOM 17 C LIG 1 -3.199 -1.148 -0.139 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -4.588 -1.207 -0.003 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -5.345 -1.907 -0.938 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -7.055 -1.981 -0.770 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -4.725 -2.548 -2.006 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.335 -2.492 -2.139 0.00 0.00 +0.007 A ENDBRANCH 13 16 BRANCH 14 23 ATOM 23 C LIG 1 -0.796 -3.080 0.887 0.00 0.00 -0.021 A ATOM 24 C LIG 1 -1.570 -4.247 1.001 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -2.154 -4.601 2.220 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.967 -3.791 3.337 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -2.688 -4.223 4.838 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -1.202 -2.632 3.246 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -0.621 -2.279 2.026 0.00 0.00 +0.007 A ENDBRANCH 14 23 BRANCH 1 33 ATOM 30 C LIG 1 3.997 2.101 -1.191 0.00 0.00 +0.124 A ATOM 31 C LIG 1 3.535 1.769 0.088 0.00 0.00 +0.092 A ATOM 32 C LIG 1 2.541 0.801 0.269 0.00 0.00 +0.135 A ATOM 33 C LIG 1 1.967 0.209 -0.859 0.00 0.00 +0.057 A ATOM 34 C LIG 1 2.438 0.519 -2.142 0.00 0.00 +0.018 A ATOM 35 C LIG 1 3.452 1.465 -2.306 0.00 0.00 +0.046 A BRANCH 30 37 ATOM 36 C LIG 1 5.483 3.435 -2.485 0.00 0.00 +0.277 C ATOM 37 O LIG 1 4.974 3.058 -1.211 0.00 0.00 -0.495 OA ENDBRANCH 30 37 BRANCH 32 38 ATOM 38 O LIG 1 2.043 0.486 1.507 0.00 0.00 -0.489 OA BRANCH 38 39 ATOM 39 C LIG 1 3.036 0.265 2.524 0.00 0.00 +0.167 C ATOM 40 C LIG 1 2.876 1.341 3.593 0.00 0.00 +0.051 C ATOM 41 C LIG 1 2.798 -1.117 3.123 0.00 0.00 +0.051 C ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 1 33 TORSDOF 6