REMARK Name = LIG001988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.300 1.578 -3.366 0.00 0.00 +0.068 A ATOM 2 C LIG 1 -2.621 1.913 -2.048 0.00 0.00 +0.042 A ATOM 3 C LIG 1 -1.615 2.105 -1.074 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.258 1.971 -1.432 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.045 1.689 -2.774 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -0.957 1.504 -3.733 0.00 0.00 +0.030 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 -5.883 -0.717 -1.098 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -5.001 -0.230 -2.080 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -5.478 0.478 -3.186 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -6.873 0.583 -3.384 0.00 0.00 +0.051 A ATOM 11 N LIG 1 -7.390 1.126 -4.585 0.00 0.00 -0.320 N ATOM 12 H LIG 1 -8.389 1.162 -4.739 0.00 0.00 +0.169 HD ATOM 13 C LIG 1 -6.615 1.530 -5.667 0.00 0.00 +0.279 A ATOM 14 C LIG 1 -5.183 1.482 -5.435 0.00 0.00 +0.178 A ATOM 15 N LIG 1 -4.186 1.802 -6.301 0.00 0.00 -0.124 NA ATOM 16 N LIG 1 -3.035 1.641 -5.658 0.00 0.00 -0.059 NA ATOM 17 N LIG 1 -3.308 1.385 -4.347 0.00 0.00 -0.211 N ATOM 18 O LIG 1 -7.137 1.908 -6.710 0.00 0.00 -0.265 OA ATOM 19 C LIG 1 -7.760 0.106 -2.421 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -4.648 1.060 -4.231 0.00 0.00 +0.109 A ATOM 21 C LIG 1 -7.263 -0.521 -1.276 0.00 0.00 +0.010 A BRANCH 7 25 ATOM 22 C LIG 1 -4.310 -2.712 2.272 0.00 0.00 +0.214 A ATOM 23 N LIG 1 -4.071 -3.233 1.051 0.00 0.00 -0.221 NA ATOM 24 C LIG 1 -4.603 -2.568 -0.003 0.00 0.00 +0.123 A ATOM 25 C LIG 1 -5.364 -1.401 0.090 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.588 -0.904 1.379 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -5.054 -1.564 2.484 0.00 0.00 +0.068 A BRANCH 22 29 ATOM 28 C LIG 1 -3.048 -4.498 3.106 0.00 0.00 +0.279 C ATOM 29 O LIG 1 -3.795 -3.321 3.398 0.00 0.00 -0.480 OA ENDBRANCH 22 29 ENDBRANCH 7 25 ENDBRANCH 1 17 BRANCH 4 30 ATOM 30 N LIG 1 0.746 2.112 -0.480 0.00 0.00 -0.326 N ATOM 31 C LIG 1 1.942 2.911 -0.811 0.00 0.00 +0.124 C ATOM 32 C LIG 1 2.839 3.051 0.430 0.00 0.00 +0.127 C ATOM 33 N LIG 1 3.278 1.751 0.953 0.00 0.00 -0.295 N ATOM 34 C LIG 1 4.284 1.750 1.898 0.00 0.00 +0.240 C ATOM 35 O LIG 1 4.772 2.776 2.361 0.00 0.00 -0.271 OA ATOM 36 C LIG 1 2.445 0.593 0.588 0.00 0.00 +0.127 C ATOM 37 C LIG 1 0.955 0.958 0.426 0.00 0.00 +0.124 C BRANCH 34 38 ATOM 38 C LIG 1 4.785 0.424 2.322 0.00 0.00 +0.071 C ATOM 39 C LIG 1 5.162 0.251 3.597 0.00 0.00 +0.056 C BRANCH 39 40 ATOM 40 C LIG 1 5.673 -1.044 4.103 0.00 0.00 +0.190 C ATOM 41 O LIG 1 5.311 -1.448 5.205 0.00 0.00 -0.287 OA BRANCH 40 42 ATOM 42 C LIG 1 6.574 -1.874 3.265 0.00 0.00 +0.063 A ATOM 43 C LIG 1 7.680 -1.338 2.575 0.00 0.00 +0.131 A ATOM 44 C LIG 1 8.475 -2.199 1.810 0.00 0.00 +0.046 A ATOM 45 C LIG 1 8.189 -3.568 1.749 0.00 0.00 +0.004 A ATOM 46 C LIG 1 7.109 -4.094 2.453 0.00 0.00 +0.001 A ATOM 47 C LIG 1 6.305 -3.250 3.215 0.00 0.00 +0.015 A BRANCH 43 48 ATOM 48 O LIG 1 7.913 0.001 2.720 0.00 0.00 -0.494 OA ATOM 49 C LIG 1 9.076 0.550 2.114 0.00 0.00 +0.277 C ENDBRANCH 43 48 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 34 38 ENDBRANCH 4 30 BRANCH 3 50 ATOM 50 C LIG 1 -2.028 2.482 0.332 0.00 0.00 +0.419 C ATOM 51 F LIG 1 -1.871 1.460 1.221 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -3.352 2.820 0.418 0.00 0.00 -0.166 F ATOM 53 F LIG 1 -1.360 3.550 0.846 0.00 0.00 -0.166 F ENDBRANCH 3 50 TORSDOF 9