REMARK Name = LIG001021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.204 0.469 -0.586 0.00 0.00 +0.210 A ATOM 2 C LIG 1 0.079 1.131 0.743 0.00 0.00 +0.288 A ATOM 3 O LIG 1 1.015 1.805 1.156 0.00 0.00 -0.265 OA ATOM 4 N LIG 1 -1.093 0.878 1.418 0.00 0.00 -0.253 N ATOM 5 C LIG 1 -2.005 -0.101 1.028 0.00 0.00 +0.353 A ATOM 6 O LIG 1 -2.990 -0.326 1.735 0.00 0.00 -0.244 OA ATOM 7 N LIG 1 -1.699 -0.781 -0.173 0.00 0.00 -0.181 N ATOM 8 N LIG 1 -0.636 -0.436 -0.983 0.00 0.00 -0.152 NA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 4.873 0.050 -1.837 0.00 0.00 +0.115 C ATOM 10 C LIG 1 3.515 0.283 -2.505 0.00 0.00 +0.122 C ATOM 11 N LIG 1 2.391 -0.059 -1.636 0.00 0.00 -0.295 N ATOM 12 C LIG 1 1.323 0.832 -1.531 0.00 0.00 +0.272 C ATOM 13 O LIG 1 1.216 1.885 -2.148 0.00 0.00 -0.268 OA ATOM 14 C LIG 1 2.446 -1.323 -0.905 0.00 0.00 +0.108 C ATOM 15 C LIG 1 3.712 -2.122 -1.191 0.00 0.00 +0.020 C ATOM 16 C LIG 1 4.958 -1.255 -1.029 0.00 0.00 +0.018 C BRANCH 9 17 ATOM 17 C LIG 1 5.245 1.256 -0.997 0.00 0.00 +0.312 C ATOM 18 O LIG 1 6.193 1.987 -1.253 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O LIG 1 4.401 1.404 0.059 0.00 0.00 -0.465 OA BRANCH 19 21 ATOM 20 C LIG 1 5.626 2.207 1.983 0.00 0.00 +0.048 C ATOM 21 C LIG 1 4.627 2.549 0.894 0.00 0.00 +0.229 C ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 9 17 ENDBRANCH 1 12 BRANCH 7 22 ATOM 22 C LIG 1 -2.485 -1.869 -0.716 0.00 0.00 +0.071 A ATOM 23 C LIG 1 -3.525 -2.497 -0.015 0.00 0.00 +0.031 A ATOM 24 C LIG 1 -4.273 -3.562 -0.566 0.00 0.00 -0.046 A ATOM 25 C LIG 1 -5.376 -4.181 0.251 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -3.973 -4.026 -1.857 0.00 0.00 -0.047 A ATOM 27 C LIG 1 -4.741 -5.154 -2.490 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -2.937 -3.415 -2.566 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -2.208 -2.361 -2.005 0.00 0.00 +0.028 A ENDBRANCH 7 22 BRANCH 4 30 ATOM 30 C LIG 1 -1.334 1.608 2.653 0.00 0.00 +0.165 C BRANCH 30 31 ATOM 31 C LIG 1 -2.065 2.907 2.394 0.00 0.00 -0.025 A ATOM 32 C LIG 1 -3.467 2.947 2.390 0.00 0.00 +0.043 A ATOM 33 C LIG 1 -4.127 4.143 2.126 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -5.466 4.170 2.129 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -3.421 5.309 1.858 0.00 0.00 +0.038 A ATOM 36 C LIG 1 -2.028 5.280 1.851 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -1.353 4.085 2.115 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 7