REMARK Name = LIG001193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.192 0.739 1.471 0.00 0.00 -0.306 N ATOM 2 H LIG 1 0.683 0.289 0.718 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.395 1.300 2.448 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.787 2.206 3.179 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.939 0.580 2.696 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -1.504 -0.144 1.538 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -2.151 0.601 0.566 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -2.035 1.832 0.542 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -1.817 -1.521 1.915 0.00 0.00 +0.140 C ATOM 10 C LIG 1 -1.824 -1.505 3.445 0.00 0.00 +0.134 C ATOM 11 C LIG 1 -0.733 -0.501 3.767 0.00 0.00 +0.065 C BRANCH 10 12 ATOM 12 O LIG 1 -3.061 -1.014 3.962 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -3.791 -1.315 3.384 0.00 0.00 +0.210 HD ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 -3.061 -0.120 -0.472 0.00 0.00 +0.164 C BRANCH 14 15 ATOM 15 C LIG 1 -2.473 -0.170 -1.913 0.00 0.00 -0.011 C ATOM 16 C LIG 1 -3.482 -0.861 -2.858 0.00 0.00 +0.013 C ATOM 17 C LIG 1 -1.189 -1.023 -1.905 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -2.163 1.220 -2.496 0.00 0.00 +0.013 C ENDBRANCH 14 15 BRANCH 14 19 ATOM 19 N LIG 1 -4.339 0.587 -0.399 0.00 0.00 -0.301 N ATOM 20 H LIG 1 -4.354 1.549 -0.726 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -5.220 0.311 0.627 0.00 0.00 +0.251 C ATOM 22 O LIG 1 -5.124 -0.661 1.374 0.00 0.00 -0.272 OA BRANCH 21 23 ATOM 23 C LIG 1 -6.301 1.333 0.787 0.00 0.00 +0.187 C ATOM 24 C LIG 1 -7.689 0.928 1.207 0.00 0.00 +0.053 C ATOM 25 C LIG 1 -6.814 1.689 2.161 0.00 0.00 +0.053 C ATOM 26 F LIG 1 -6.258 2.404 -0.110 0.00 0.00 -0.232 F ENDBRANCH 21 23 ENDBRANCH 14 19 ENDBRANCH 7 14 ENDBRANCH 3 5 BRANCH 1 27 ATOM 27 C LIG 1 2.469 1.348 1.124 0.00 0.00 +0.112 C BRANCH 27 28 ATOM 28 C LIG 1 3.471 0.359 0.542 0.00 0.00 -0.027 A ATOM 29 C LIG 1 3.108 -0.687 -0.318 0.00 0.00 +0.006 A ATOM 30 C LIG 1 4.073 -1.552 -0.849 0.00 0.00 +0.009 A ATOM 31 C LIG 1 5.427 -1.394 -0.535 0.00 0.00 -0.010 A ATOM 32 C LIG 1 5.798 -0.355 0.326 0.00 0.00 +0.009 A ATOM 33 C LIG 1 4.834 0.511 0.854 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 6.427 -2.303 -1.096 0.00 0.00 +0.042 A ATOM 35 C LIG 1 6.527 -3.687 -1.028 0.00 0.00 +0.053 A ATOM 36 C LIG 1 5.621 -4.615 -0.300 0.00 0.00 +0.067 C ATOM 37 N LIG 1 7.610 -4.231 -1.706 0.00 0.00 -0.252 NA ATOM 38 C LIG 1 8.305 -3.273 -2.271 0.00 0.00 +0.156 A ATOM 39 S LIG 1 7.727 -1.683 -2.035 0.00 0.00 -0.075 S ENDBRANCH 31 34 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C LIG 1 2.321 2.628 0.286 0.00 0.00 +0.122 C BRANCH 40 44 ATOM 41 C LIG 1 0.895 3.640 -3.058 0.00 0.00 +0.128 C ATOM 42 N LIG 1 1.623 3.584 -1.816 0.00 0.00 -0.318 N ATOM 43 H LIG 1 1.855 4.458 -1.362 0.00 0.00 +0.148 HD ATOM 44 C LIG 1 1.627 2.435 -1.047 0.00 0.00 +0.215 C ATOM 45 O LIG 1 1.108 1.385 -1.408 0.00 0.00 -0.276 OA ENDBRANCH 40 44 ENDBRANCH 27 40 ENDBRANCH 1 27 TORSDOF 11