REMARK Name = LIG001485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.808 0.404 -0.719 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.907 -0.813 -1.048 0.00 0.00 +0.007 C ATOM 3 C LIG 1 0.500 -1.638 0.171 0.00 0.00 +0.027 C ATOM 4 C LIG 1 -0.107 -0.786 1.302 0.00 0.00 +0.107 C ATOM 5 C LIG 1 0.633 0.545 1.530 0.00 0.00 +0.027 C ATOM 6 C LIG 1 1.970 0.588 0.797 0.00 0.00 +0.007 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.547 -0.596 1.122 0.00 0.00 -0.267 N ATOM 8 N LIG 1 -2.012 0.137 0.084 0.00 0.00 -0.171 NA ATOM 9 C LIG 1 -3.349 0.040 0.168 0.00 0.00 +0.093 A ATOM 10 C LIG 1 -3.698 -0.750 1.305 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -4.974 -1.084 1.736 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -5.987 -0.553 0.895 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -5.697 0.254 -0.294 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -4.347 0.578 -0.658 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -2.531 -1.137 1.902 0.00 0.00 +0.117 A BRANCH 12 16 ATOM 16 N LIG 1 -7.342 -0.807 1.205 0.00 0.00 -0.280 N ATOM 17 H LIG 1 -8.020 -0.450 0.523 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -7.896 -1.508 2.259 0.00 0.00 +0.267 C ATOM 19 O LIG 1 -7.304 -2.063 3.178 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -9.397 -1.560 2.217 0.00 0.00 +0.126 A ATOM 21 N LIG 1 -10.003 -0.864 1.216 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 -11.365 -0.885 1.159 0.00 0.00 +0.144 A ATOM 23 C LIG 1 -12.126 -1.593 2.092 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -11.482 -2.306 3.102 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -10.093 -2.285 3.174 0.00 0.00 +0.033 A BRANCH 22 26 ATOM 26 C LIG 1 -12.070 -0.085 0.070 0.00 0.00 +0.434 C ATOM 27 F LIG 1 -11.325 0.072 -1.065 0.00 0.00 -0.164 F ATOM 28 F LIG 1 -13.242 -0.659 -0.338 0.00 0.00 -0.164 F ATOM 29 F LIG 1 -12.405 1.175 0.473 0.00 0.00 -0.164 F ENDBRANCH 22 26 ENDBRANCH 18 20 ENDBRANCH 12 16 BRANCH 13 30 ATOM 30 C LIG 1 -6.805 0.852 -1.200 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -6.505 0.663 -2.698 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -6.987 2.340 -0.873 0.00 0.00 +0.046 C BRANCH 30 33 ATOM 33 O LIG 1 -8.071 0.215 -0.976 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -8.718 0.596 -1.596 0.00 0.00 +0.211 HD ENDBRANCH 30 33 ENDBRANCH 13 30 ENDBRANCH 4 7 BRANCH 1 35 ATOM 35 C LIG 1 1.268 1.652 -1.477 0.00 0.00 +0.087 C BRANCH 35 37 ATOM 36 C LIG 1 1.770 3.808 -0.418 0.00 0.00 +0.104 C ATOM 37 N LIG 1 2.053 2.897 -1.521 0.00 0.00 -0.305 NA BRANCH 37 38 ATOM 38 C LIG 1 3.492 2.738 -1.755 0.00 0.00 +0.087 C BRANCH 38 39 ATOM 39 C LIG 1 3.787 2.138 -3.137 0.00 0.00 +0.056 C BRANCH 39 40 ATOM 40 C LIG 1 5.288 1.999 -3.396 0.00 0.00 +0.230 C BRANCH 40 41 ATOM 41 O LIG 1 5.946 1.213 -2.399 0.00 0.00 -0.492 OA BRANCH 41 42 ATOM 42 C LIG 1 5.843 -0.144 -2.453 0.00 0.00 +0.126 A ATOM 43 C LIG 1 6.424 -0.830 -1.399 0.00 0.00 +0.024 A ATOM 44 C LIG 1 7.159 -0.299 -0.211 0.00 0.00 +0.148 C ATOM 45 N LIG 1 7.466 -1.515 0.539 0.00 0.00 -0.281 N ATOM 46 C LIG 1 7.048 -2.659 -0.120 0.00 0.00 +0.248 C ATOM 47 O LIG 1 7.231 -3.817 0.200 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 6.358 -2.221 -1.336 0.00 0.00 +0.045 A ATOM 49 C LIG 1 5.738 -2.989 -2.301 0.00 0.00 +0.013 A ATOM 50 C LIG 1 5.160 -2.311 -3.373 0.00 0.00 +0.004 A ATOM 51 C LIG 1 5.217 -0.902 -3.451 0.00 0.00 +0.046 A BRANCH 45 52 ATOM 52 C LIG 1 8.379 -1.562 1.678 0.00 0.00 +0.163 C ATOM 53 C LIG 1 8.267 -0.374 2.649 0.00 0.00 +0.240 C ATOM 54 O LIG 1 7.288 0.365 2.730 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 9.340 -0.178 3.489 0.00 0.00 -0.255 N ATOM 56 H LIG 1 9.268 0.628 4.096 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 10.610 -0.676 3.332 0.00 0.00 +0.219 C ATOM 58 O LIG 1 11.559 -0.199 3.946 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 10.755 -1.850 2.394 0.00 0.00 +0.098 C ATOM 60 C LIG 1 9.827 -1.703 1.200 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 14