REMARK Name = LIG001816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.607 -1.022 0.250 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.527 -0.792 -0.779 0.00 0.00 -0.268 N ATOM 3 C LIG 1 2.898 -0.706 -0.664 0.00 0.00 +0.057 A ATOM 4 C LIG 1 3.667 -0.832 0.538 0.00 0.00 +0.034 A ATOM 5 C LIG 1 4.999 -0.655 0.526 0.00 0.00 +0.023 A ATOM 6 C LIG 1 5.693 -0.368 -0.774 0.00 0.00 +0.255 A ATOM 7 N LIG 1 4.882 -0.296 -1.921 0.00 0.00 -0.313 N ATOM 8 C LIG 1 5.549 0.055 -3.163 0.00 0.00 +0.152 C ATOM 9 O LIG 1 6.914 -0.216 -0.793 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 3.503 -0.457 -1.839 0.00 0.00 +0.050 A ATOM 11 C LIG 1 2.493 -0.399 -2.972 0.00 0.00 +0.023 C ATOM 12 C LIG 1 2.581 -1.620 -3.903 0.00 0.00 +0.019 C ATOM 13 C LIG 1 2.500 0.903 -3.781 0.00 0.00 +0.019 C ATOM 14 C LIG 1 1.162 -0.488 -2.170 0.00 0.00 +0.126 C ATOM 15 O LIG 1 0.934 -1.232 1.419 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 16 ATOM 16 C LIG 1 -0.882 -0.991 -0.190 0.00 0.00 +0.181 C BRANCH 16 23 ATOM 17 C LIG 1 -3.907 -4.101 1.599 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -2.786 -3.681 0.642 0.00 0.00 +0.065 C ATOM 19 N LIG 1 -3.360 -3.164 -0.615 0.00 0.00 -0.311 NA ATOM 20 H LIG 1 -2.614 -3.139 -1.308 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 -3.885 -1.790 -0.464 0.00 0.00 +0.101 C ATOM 22 C LIG 1 -3.231 -0.928 0.655 0.00 0.00 +0.085 C ATOM 23 N LIG 1 -1.812 -1.288 0.922 0.00 0.00 -0.287 NA ATOM 24 C LIG 1 -1.755 -2.720 1.320 0.00 0.00 +0.103 C BRANCH 22 25 ATOM 25 C LIG 1 -3.477 0.599 0.423 0.00 0.00 +0.105 C BRANCH 25 26 ATOM 26 N LIG 1 -4.892 1.008 0.248 0.00 0.00 -0.291 NA ATOM 27 C LIG 1 -5.040 2.428 -0.203 0.00 0.00 +0.080 C ATOM 28 C LIG 1 -4.225 2.784 -1.452 0.00 0.00 +0.026 C ATOM 29 C LIG 1 -4.780 3.456 0.922 0.00 0.00 +0.178 C ATOM 30 O LIG 1 -5.633 3.221 2.049 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 -5.435 1.900 2.564 0.00 0.00 +0.178 C ATOM 32 C LIG 1 -5.695 0.815 1.494 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -7.192 0.740 1.152 0.00 0.00 +0.026 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 16 23 ENDBRANCH 1 16 BRANCH 5 34 ATOM 34 C LIG 1 5.850 -0.769 1.759 0.00 0.00 +0.075 C BRANCH 34 35 ATOM 35 C LIG 1 6.082 0.562 2.442 0.00 0.00 -0.043 A ATOM 36 C LIG 1 7.210 1.336 2.127 0.00 0.00 +0.007 A ATOM 37 C LIG 1 7.413 2.572 2.743 0.00 0.00 +0.038 A ATOM 38 C LIG 1 6.487 3.036 3.669 0.00 0.00 +0.123 A ATOM 39 F LIG 1 6.682 4.224 4.259 0.00 0.00 -0.205 F ATOM 40 C LIG 1 5.360 2.289 3.991 0.00 0.00 +0.038 A ATOM 41 C LIG 1 5.155 1.053 3.376 0.00 0.00 +0.007 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 6