REMARK Name = LIG001195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.168 -0.620 -0.209 0.00 0.00 -0.306 N ATOM 2 H LIG 1 1.298 -1.244 0.576 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.102 -0.835 -1.056 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.236 -0.027 -1.919 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.616 -2.185 -0.847 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -2.050 -2.019 -1.042 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -2.785 -1.334 -0.102 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -2.264 -0.971 0.959 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -2.426 -2.317 -2.417 0.00 0.00 +0.140 C ATOM 10 C LIG 1 -1.158 -2.872 -3.081 0.00 0.00 +0.134 C ATOM 11 C LIG 1 -0.213 -3.185 -1.918 0.00 0.00 +0.065 C BRANCH 10 12 ATOM 12 O LIG 1 -1.409 -4.046 -3.841 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -1.826 -4.707 -3.262 0.00 0.00 +0.210 HD ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 -4.254 -0.966 -0.431 0.00 0.00 +0.164 C BRANCH 14 15 ATOM 15 C LIG 1 -5.298 -1.707 0.456 0.00 0.00 -0.011 C ATOM 16 C LIG 1 -5.181 -1.371 1.956 0.00 0.00 +0.013 C ATOM 17 C LIG 1 -5.141 -3.231 0.281 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -6.718 -1.318 -0.013 0.00 0.00 +0.013 C ENDBRANCH 14 15 BRANCH 14 19 ATOM 19 N LIG 1 -4.299 0.487 -0.271 0.00 0.00 -0.301 N ATOM 20 H LIG 1 -4.000 0.850 0.632 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -4.014 1.306 -1.344 0.00 0.00 +0.251 C ATOM 22 O LIG 1 -4.080 0.948 -2.514 0.00 0.00 -0.272 OA BRANCH 21 23 ATOM 23 C LIG 1 -3.562 2.681 -0.961 0.00 0.00 +0.187 C ATOM 24 C LIG 1 -2.341 3.275 -1.617 0.00 0.00 +0.053 C ATOM 25 C LIG 1 -3.703 3.837 -1.915 0.00 0.00 +0.053 C ATOM 26 F LIG 1 -3.700 3.011 0.392 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 1.860 0.668 -0.180 0.00 0.00 +0.112 C BRANCH 27 28 ATOM 28 C LIG 1 3.201 0.488 0.520 0.00 0.00 -0.027 A ATOM 29 C LIG 1 4.388 0.716 -0.189 0.00 0.00 +0.006 A ATOM 30 C LIG 1 5.633 0.557 0.428 0.00 0.00 +0.009 A ATOM 31 C LIG 1 5.721 0.164 1.767 0.00 0.00 -0.010 A ATOM 32 C LIG 1 4.537 -0.066 2.480 0.00 0.00 +0.009 A ATOM 33 C LIG 1 3.291 0.096 1.865 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 7.029 -0.014 2.398 0.00 0.00 +0.042 A ATOM 35 C LIG 1 8.100 -0.821 2.034 0.00 0.00 +0.053 A ATOM 36 C LIG 1 8.166 -1.761 0.884 0.00 0.00 +0.067 C ATOM 37 N LIG 1 9.214 -0.725 2.858 0.00 0.00 -0.252 NA ATOM 38 C LIG 1 8.982 0.143 3.814 0.00 0.00 +0.156 A ATOM 39 S LIG 1 7.441 0.883 3.807 0.00 0.00 -0.075 S ENDBRANCH 31 34 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C LIG 1 0.988 1.750 0.479 0.00 0.00 +0.122 C BRANCH 40 44 ATOM 41 C LIG 1 1.186 5.503 0.834 0.00 0.00 +0.128 C ATOM 42 N LIG 1 0.803 4.117 0.907 0.00 0.00 -0.318 N ATOM 43 H LIG 1 0.163 3.830 1.635 0.00 0.00 +0.148 HD ATOM 44 C LIG 1 1.501 3.149 0.209 0.00 0.00 +0.215 C ATOM 45 O LIG 1 2.414 3.409 -0.567 0.00 0.00 -0.276 OA ENDBRANCH 40 44 ENDBRANCH 27 40 ENDBRANCH 1 27 TORSDOF 11