REMARK Name = LIG001180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.070 -1.351 1.355 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -0.961 -1.304 2.556 0.00 0.00 +0.163 A ATOM 3 N LIG 1 -2.304 -1.633 2.480 0.00 0.00 -0.275 N ATOM 4 C LIG 1 -2.720 -1.634 3.807 0.00 0.00 +0.135 A ATOM 5 N LIG 1 -1.713 -1.290 4.586 0.00 0.00 -0.134 NA ATOM 6 C LIG 1 -4.094 -1.884 4.303 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -2.963 -1.929 1.280 0.00 0.00 +0.097 A ATOM 8 S LIG 1 -4.296 -2.962 1.280 0.00 0.00 -0.075 S ATOM 9 C LIG 1 -4.343 -3.016 -0.420 0.00 0.00 -0.008 A ATOM 10 C LIG 1 -3.376 -2.203 -0.997 0.00 0.00 -0.029 A ATOM 11 C LIG 1 -3.175 -2.085 -2.481 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -5.359 -3.879 -1.101 0.00 0.00 +0.052 C ATOM 13 C LIG 1 -2.603 -1.491 0.015 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -1.612 -0.428 -0.232 0.00 0.00 +0.076 C ATOM 15 N LIG 1 -0.614 -1.086 3.807 0.00 0.00 -0.132 NA ATOM 16 N LIG 1 -0.484 -0.334 0.383 0.00 0.00 -0.271 NA ENDROOT BRANCH 14 17 ATOM 17 C LIG 1 -1.947 0.637 -1.221 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -3.242 1.162 -1.314 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -3.521 2.162 -2.251 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -2.507 2.642 -3.078 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -2.858 3.862 -4.238 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -1.211 2.137 -2.977 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -0.930 1.137 -2.046 0.00 0.00 +0.011 A ENDBRANCH 14 17 BRANCH 1 24 ATOM 24 C LIG 1 1.385 -1.079 1.747 0.00 0.00 +0.130 C BRANCH 24 29 ATOM 25 N LIG 1 4.471 1.905 -1.321 0.00 0.00 -0.174 NA ATOM 26 C LIG 1 5.035 0.543 -1.121 0.00 0.00 +0.128 C ATOM 27 C LIG 1 3.928 -0.516 -1.072 0.00 0.00 +0.125 C ATOM 28 N LIG 1 2.966 -0.255 0.002 0.00 0.00 -0.299 N ATOM 29 C LIG 1 2.292 -1.327 0.562 0.00 0.00 +0.218 C ATOM 30 O LIG 1 2.427 -2.472 0.122 0.00 0.00 -0.276 OA ATOM 31 C LIG 1 2.723 1.157 0.323 0.00 0.00 +0.125 C ATOM 32 C LIG 1 3.081 2.106 -0.831 0.00 0.00 +0.128 C BRANCH 25 33 ATOM 33 S LIG 1 5.553 3.205 -1.201 0.00 0.00 +0.054 S ATOM 34 O LIG 1 4.852 4.372 -1.700 0.00 0.00 -0.153 OA ATOM 35 O LIG 1 6.787 2.774 -1.826 0.00 0.00 -0.153 OA BRANCH 33 37 ATOM 36 C LIG 1 5.151 4.249 1.245 0.00 0.00 +0.030 C ATOM 37 C LIG 1 5.867 3.394 0.501 0.00 0.00 +0.145 C ENDBRANCH 33 37 ENDBRANCH 25 33 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 5