REMARK Name = LIG001402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.026 4.234 -1.730 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -0.247 4.383 -2.585 0.00 0.00 +0.007 C ATOM 3 C LIG 1 -1.483 3.626 -2.116 0.00 0.00 +0.027 C ATOM 4 C LIG 1 -1.711 3.754 -0.610 0.00 0.00 +0.107 C ATOM 5 C LIG 1 -0.466 3.327 0.173 0.00 0.00 +0.027 C ATOM 6 C LIG 1 0.755 4.151 -0.222 0.00 0.00 +0.007 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.908 3.025 -0.199 0.00 0.00 -0.267 N ATOM 8 N LIG 1 -4.021 3.722 0.119 0.00 0.00 -0.171 NA ATOM 9 C LIG 1 -4.946 2.787 0.394 0.00 0.00 +0.093 A ATOM 10 C LIG 1 -4.370 1.491 0.242 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -4.996 0.267 0.428 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -6.359 0.396 0.806 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -7.016 1.699 0.979 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -6.289 2.922 0.771 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -3.070 1.668 -0.142 0.00 0.00 +0.117 A BRANCH 12 16 ATOM 16 N LIG 1 -7.110 -0.786 1.011 0.00 0.00 -0.280 N ATOM 17 H LIG 1 -8.089 -0.699 1.250 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -6.720 -2.112 0.938 0.00 0.00 +0.267 C ATOM 19 O LIG 1 -5.610 -2.562 0.682 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -7.856 -3.054 1.225 0.00 0.00 +0.126 A ATOM 21 N LIG 1 -9.061 -2.463 1.481 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 -10.120 -3.284 1.742 0.00 0.00 +0.144 A ATOM 23 C LIG 1 -9.987 -4.676 1.755 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -8.743 -5.248 1.491 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.655 -4.426 1.220 0.00 0.00 +0.033 A BRANCH 22 26 ATOM 26 C LIG 1 -11.484 -2.670 2.033 0.00 0.00 +0.434 C ATOM 27 F LIG 1 -11.510 -1.311 1.915 0.00 0.00 -0.164 F ATOM 28 F LIG 1 -12.456 -3.135 1.197 0.00 0.00 -0.164 F ATOM 29 F LIG 1 -11.921 -2.942 3.296 0.00 0.00 -0.164 F ENDBRANCH 22 26 ENDBRANCH 18 20 ENDBRANCH 12 16 BRANCH 13 30 ATOM 30 C LIG 1 -8.504 1.864 1.383 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -8.798 1.302 2.782 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -9.461 1.325 0.309 0.00 0.00 +0.046 C BRANCH 30 33 ATOM 33 O LIG 1 -8.826 3.269 1.484 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -9.764 3.346 1.728 0.00 0.00 +0.211 HD ENDBRANCH 30 33 ENDBRANCH 13 30 ENDBRANCH 4 7 BRANCH 1 35 ATOM 35 C LIG 1 2.089 3.248 -2.293 0.00 0.00 +0.087 C BRANCH 35 37 ATOM 36 C LIG 1 0.874 1.122 -2.618 0.00 0.00 +0.104 C ATOM 37 N LIG 1 2.057 1.797 -2.124 0.00 0.00 -0.305 NA BRANCH 37 38 ATOM 38 C LIG 1 2.556 1.312 -0.835 0.00 0.00 +0.085 C BRANCH 38 39 ATOM 39 C LIG 1 2.960 -0.171 -0.817 0.00 0.00 +0.034 C BRANCH 39 40 ATOM 40 C LIG 1 3.961 -0.585 -1.903 0.00 0.00 +0.106 C BRANCH 40 41 ATOM 41 N LIG 1 5.359 -0.562 -1.427 0.00 0.00 -0.332 N ATOM 42 C LIG 1 5.916 0.767 -1.147 0.00 0.00 +0.129 C BRANCH 41 43 ATOM 43 C LIG 1 6.273 -1.412 -2.068 0.00 0.00 +0.042 A ATOM 44 C LIG 1 7.398 -1.927 -1.420 0.00 0.00 +0.070 A ATOM 45 C LIG 1 7.899 -1.773 -0.041 0.00 0.00 +0.256 C ATOM 46 N LIG 1 9.063 -2.494 0.044 0.00 0.00 -0.222 N ATOM 47 C LIG 1 9.331 -3.154 -1.119 0.00 0.00 +0.255 C ATOM 48 O LIG 1 10.255 -3.903 -1.376 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 7.378 -1.130 0.852 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 8.285 -2.782 -2.064 0.00 0.00 +0.051 A ATOM 51 C LIG 1 8.133 -3.177 -3.377 0.00 0.00 +0.014 A ATOM 52 C LIG 1 7.028 -2.678 -4.058 0.00 0.00 +0.003 A ATOM 53 C LIG 1 6.117 -1.814 -3.412 0.00 0.00 +0.024 A BRANCH 46 54 ATOM 54 C LIG 1 9.825 -2.710 1.264 0.00 0.00 +0.171 C ATOM 55 C LIG 1 9.060 -3.669 2.182 0.00 0.00 +0.240 C ATOM 56 O LIG 1 8.248 -4.501 1.780 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 9.397 -3.615 3.517 0.00 0.00 -0.255 N ATOM 58 H LIG 1 8.908 -4.261 4.121 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 10.277 -2.759 4.131 0.00 0.00 +0.219 C ATOM 60 O LIG 1 10.489 -2.828 5.338 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 11.015 -1.789 3.238 0.00 0.00 +0.098 C ATOM 62 C LIG 1 10.188 -1.430 2.013 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 14