REMARK Name = LIG000920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.099 -1.126 1.038 0.00 0.00 +0.126 A ATOM 2 C LIG 1 3.279 -0.375 0.935 0.00 0.00 +0.011 A ATOM 3 C LIG 1 3.949 -0.043 2.124 0.00 0.00 +0.009 A ATOM 4 C LIG 1 3.441 -0.420 3.374 0.00 0.00 +0.009 A ATOM 5 C LIG 1 2.257 -1.156 3.462 0.00 0.00 -0.006 A ATOM 6 C LIG 1 1.599 -1.520 2.284 0.00 0.00 +0.055 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.734 -1.567 4.760 0.00 0.00 +0.042 A ATOM 8 C LIG 1 2.237 -2.467 5.690 0.00 0.00 +0.053 A ATOM 9 C LIG 1 3.477 -3.280 5.563 0.00 0.00 +0.067 C ATOM 10 N LIG 1 1.472 -2.609 6.840 0.00 0.00 -0.252 NA ATOM 11 C LIG 1 0.420 -1.826 6.767 0.00 0.00 +0.156 A ATOM 12 S LIG 1 0.263 -0.894 5.343 0.00 0.00 -0.075 S ENDBRANCH 5 7 BRANCH 2 13 ATOM 13 C LIG 1 3.825 -0.018 -0.427 0.00 0.00 +0.143 C BRANCH 13 14 ATOM 14 N LIG 1 4.671 1.161 -0.426 0.00 0.00 -0.310 N ATOM 15 H LIG 1 4.481 1.876 0.268 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 5.267 1.582 -1.601 0.00 0.00 +0.234 C ATOM 17 O LIG 1 5.211 0.954 -2.652 0.00 0.00 -0.274 OA BRANCH 16 18 ATOM 18 C LIG 1 5.907 2.969 -1.480 0.00 0.00 +0.164 C ATOM 19 N LIG 1 6.835 3.234 -0.375 0.00 0.00 -0.286 N ATOM 20 C LIG 1 7.835 2.384 0.104 0.00 0.00 +0.237 C ATOM 21 O LIG 1 8.426 2.698 1.145 0.00 0.00 -0.274 OA ATOM 22 C LIG 1 7.316 4.601 -0.573 0.00 0.00 +0.140 C ATOM 23 C LIG 1 7.073 4.919 -2.073 0.00 0.00 +0.134 C ATOM 24 C LIG 1 6.574 3.602 -2.685 0.00 0.00 +0.065 C BRANCH 23 25 ATOM 25 O LIG 1 6.040 5.894 -2.220 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 6.339 6.714 -1.784 0.00 0.00 +0.210 HD ENDBRANCH 23 25 BRANCH 20 27 ATOM 27 C LIG 1 8.395 1.251 -0.795 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 N LIG 1 9.614 1.849 -1.359 0.00 0.00 -0.301 N ATOM 29 H LIG 1 10.264 2.291 -0.716 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 10.013 1.693 -2.661 0.00 0.00 +0.251 C ATOM 31 O LIG 1 9.348 1.143 -3.527 0.00 0.00 -0.272 OA BRANCH 30 32 ATOM 32 C LIG 1 11.372 2.255 -2.947 0.00 0.00 +0.187 C ATOM 33 C LIG 1 12.340 1.481 -3.812 0.00 0.00 +0.053 C ATOM 34 C LIG 1 11.729 2.755 -4.325 0.00 0.00 +0.053 C ATOM 35 F LIG 1 11.966 2.964 -1.900 0.00 0.00 -0.232 F ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 36 ATOM 36 C LIG 1 8.719 -0.093 -0.055 0.00 0.00 -0.011 C ATOM 37 C LIG 1 7.496 -0.573 0.745 0.00 0.00 +0.013 C ATOM 38 C LIG 1 9.920 0.004 0.910 0.00 0.00 +0.013 C ATOM 39 C LIG 1 9.040 -1.187 -1.097 0.00 0.00 +0.013 C ENDBRANCH 27 36 ENDBRANCH 20 27 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 1 40 ATOM 40 O LIG 1 1.490 -1.569 -0.107 0.00 0.00 -0.492 OA BRANCH 40 41 ATOM 41 C LIG 1 0.179 -1.012 -0.290 0.00 0.00 +0.229 C BRANCH 41 42 ATOM 42 C LIG 1 -0.762 -2.101 -0.811 0.00 0.00 +0.045 C BRANCH 42 47 ATOM 43 N LIG 1 -3.864 -2.058 0.205 0.00 0.00 -0.299 N ATOM 44 C LIG 1 -3.060 -1.771 1.385 0.00 0.00 +0.112 C ATOM 45 C LIG 1 -2.021 -2.858 1.390 0.00 0.00 +0.015 C ATOM 46 C LIG 1 -2.388 -3.858 0.339 0.00 0.00 +0.015 C ATOM 47 C LIG 1 -1.063 -3.127 0.246 0.00 0.00 +0.002 C ATOM 48 C LIG 1 -3.669 -3.407 -0.304 0.00 0.00 +0.112 C BRANCH 43 51 ATOM 49 C LIG 1 -7.244 -1.511 -0.657 0.00 0.00 +0.224 A ATOM 50 N LIG 1 -6.050 -2.083 -0.595 0.00 0.00 -0.181 NA ATOM 51 C LIG 1 -5.107 -1.474 0.115 0.00 0.00 +0.224 A ATOM 52 N LIG 1 -5.301 -0.315 0.726 0.00 0.00 -0.181 NA ATOM 53 C LIG 1 -6.508 0.220 0.605 0.00 0.00 +0.224 A ATOM 54 N LIG 1 -7.500 -0.354 -0.064 0.00 0.00 -0.181 NA BRANCH 53 55 ATOM 55 N LIG 1 -6.756 1.448 1.234 0.00 0.00 -0.292 N ATOM 56 C LIG 1 -5.787 2.474 1.462 0.00 0.00 +0.154 C ATOM 57 C LIG 1 -6.733 3.465 0.756 0.00 0.00 +0.210 C ATOM 58 C LIG 1 -7.801 2.364 0.905 0.00 0.00 +0.154 C BRANCH 57 59 ATOM 59 O LIG 1 -6.946 4.706 1.453 0.00 0.00 -0.465 OA BRANCH 59 60 ATOM 60 C LIG 1 -7.913 5.500 0.995 0.00 0.00 +0.257 A ATOM 61 S LIG 1 -8.664 5.429 -0.555 0.00 0.00 -0.038 S ATOM 62 C LIG 1 -9.654 6.763 -0.137 0.00 0.00 +0.070 A ATOM 63 C LIG 1 -9.342 7.183 1.136 0.00 0.00 +0.122 A ATOM 64 N LIG 1 -8.348 6.468 1.771 0.00 0.00 -0.214 NA ENDBRANCH 59 60 ENDBRANCH 57 59 ENDBRANCH 53 55 BRANCH 49 65 ATOM 65 N LIG 1 -8.279 -2.172 -1.325 0.00 0.00 -0.295 N BRANCH 65 66 ATOM 66 C LIG 1 -7.876 -3.205 -2.298 0.00 0.00 +0.070 C ATOM 67 C LIG 1 -8.928 -4.316 -2.380 0.00 0.00 +0.028 C ATOM 68 C LIG 1 -7.601 -2.604 -3.678 0.00 0.00 +0.028 C ENDBRANCH 65 66 BRANCH 65 69 ATOM 69 C LIG 1 -9.492 -1.369 -1.587 0.00 0.00 +0.127 C BRANCH 69 70 ATOM 70 C LIG 1 -10.393 -1.239 -0.342 0.00 0.00 +0.123 C BRANCH 70 73 ATOM 71 C LIG 1 -11.822 -4.675 0.351 0.00 0.00 +0.109 C ATOM 72 C LIG 1 -11.712 -3.315 -0.284 0.00 0.00 +0.210 C ATOM 73 N LIG 1 -10.726 -2.523 0.250 0.00 0.00 -0.314 N ATOM 74 H LIG 1 -9.972 -2.978 0.750 0.00 0.00 +0.149 HD ATOM 75 O LIG 1 -12.443 -2.964 -1.207 0.00 0.00 -0.276 OA ENDBRANCH 70 73 ENDBRANCH 69 70 ENDBRANCH 65 69 ENDBRANCH 49 65 ENDBRANCH 43 51 ENDBRANCH 42 47 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 22