REMARK Name = LIG000809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.517 -1.721 0.892 0.00 0.00 +0.107 C ATOM 2 C LIG 1 -2.815 -0.431 1.335 0.00 0.00 +0.027 C ATOM 3 C LIG 1 -2.538 0.538 0.187 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -1.923 -0.126 -1.063 0.00 0.00 +0.003 C ATOM 5 C LIG 1 -1.651 -1.623 -0.857 0.00 0.00 +0.007 C ATOM 6 C LIG 1 -2.903 -2.354 -0.372 0.00 0.00 +0.027 C ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -9.389 -1.311 1.462 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -9.284 -0.652 0.159 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -8.051 -0.498 -0.536 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -6.970 -0.992 0.178 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -6.996 -1.605 1.465 0.00 0.00 +0.093 A ATOM 12 N LIG 1 -5.745 -1.933 1.827 0.00 0.00 -0.171 NA ATOM 13 N LIG 1 -4.965 -1.533 0.795 0.00 0.00 -0.267 N ATOM 14 C LIG 1 -5.663 -0.938 -0.221 0.00 0.00 +0.117 A ATOM 15 C LIG 1 -8.211 -1.773 2.145 0.00 0.00 +0.038 A BRANCH 8 16 ATOM 16 N LIG 1 -10.433 -0.060 -0.412 0.00 0.00 -0.280 N ATOM 17 H LIG 1 -11.236 0.121 0.182 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -10.632 0.325 -1.728 0.00 0.00 +0.267 C ATOM 19 O LIG 1 -9.899 0.103 -2.684 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -11.937 1.034 -1.940 0.00 0.00 +0.126 A ATOM 21 N LIG 1 -12.714 1.210 -0.831 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 -13.900 1.868 -0.995 0.00 0.00 +0.144 A ATOM 23 C LIG 1 -14.316 2.336 -2.247 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -13.503 2.129 -3.362 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -12.287 1.474 -3.208 0.00 0.00 +0.033 A BRANCH 22 26 ATOM 26 C LIG 1 -14.825 2.058 0.203 0.00 0.00 +0.434 C ATOM 27 F LIG 1 -14.188 1.983 1.406 0.00 0.00 -0.164 F ATOM 28 F LIG 1 -15.815 1.120 0.242 0.00 0.00 -0.164 F ATOM 29 F LIG 1 -15.461 3.268 0.189 0.00 0.00 -0.164 F ENDBRANCH 22 26 ENDBRANCH 18 20 ENDBRANCH 8 16 BRANCH 7 31 ATOM 30 C LIG 1 -11.844 -2.159 1.299 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -10.731 -1.573 2.183 0.00 0.00 +0.087 C ATOM 32 C LIG 1 -11.207 -0.319 2.924 0.00 0.00 +0.046 C BRANCH 31 33 ATOM 33 O LIG 1 -10.550 -2.577 3.206 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -10.230 -3.381 2.757 0.00 0.00 +0.211 HD ENDBRANCH 31 33 ENDBRANCH 7 31 ENDBRANCH 1 13 BRANCH 4 35 ATOM 35 C LIG 1 -0.690 0.650 -1.584 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 0.438 0.611 -0.646 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 1.475 -0.369 -1.005 0.00 0.00 +0.087 C ATOM 38 C LIG 1 2.734 0.264 -1.595 0.00 0.00 +0.047 C ATOM 39 C LIG 1 3.358 1.268 -0.621 0.00 0.00 +0.121 C ATOM 40 C LIG 1 2.327 1.868 0.335 0.00 0.00 +0.047 C ATOM 41 C LIG 1 0.964 1.947 -0.342 0.00 0.00 +0.087 C BRANCH 39 42 ATOM 42 O LIG 1 4.369 0.625 0.164 0.00 0.00 -0.373 OA BRANCH 42 43 ATOM 43 C LIG 1 5.689 0.534 -0.416 0.00 0.00 +0.122 C ATOM 44 C LIG 1 6.380 -0.839 -0.271 0.00 0.00 +0.054 C ATOM 45 C LIG 1 7.456 -0.193 0.603 0.00 0.00 +0.075 C ATOM 46 C LIG 1 6.817 1.185 0.413 0.00 0.00 +0.054 C BRANCH 45 47 ATOM 47 N LIG 1 8.811 -0.321 0.151 0.00 0.00 -0.340 N ATOM 48 H LIG 1 9.463 -0.429 0.938 0.00 0.00 +0.146 HD BRANCH 47 49 ATOM 49 C LIG 1 9.477 0.129 -1.004 0.00 0.00 +0.040 A ATOM 50 C LIG 1 10.863 0.242 -1.022 0.00 0.00 +0.070 A ATOM 51 C LIG 1 11.838 0.020 0.045 0.00 0.00 +0.256 C ATOM 52 N LIG 1 13.074 0.285 -0.474 0.00 0.00 -0.222 N ATOM 53 C LIG 1 12.993 0.656 -1.789 0.00 0.00 +0.255 C ATOM 54 O LIG 1 13.884 0.974 -2.551 0.00 0.00 -0.270 OA ATOM 55 O LIG 1 11.544 -0.322 1.177 0.00 0.00 -0.269 OA ATOM 56 C LIG 1 11.575 0.644 -2.140 0.00 0.00 +0.051 A ATOM 57 C LIG 1 10.955 0.965 -3.327 0.00 0.00 +0.014 A ATOM 58 C LIG 1 9.566 0.858 -3.356 0.00 0.00 +0.003 A ATOM 59 C LIG 1 8.843 0.444 -2.213 0.00 0.00 +0.024 A BRANCH 52 60 ATOM 60 C LIG 1 14.339 0.114 0.229 0.00 0.00 +0.171 C ATOM 61 C LIG 1 14.587 -1.383 0.431 0.00 0.00 +0.240 C ATOM 62 O LIG 1 14.337 -2.229 -0.427 0.00 0.00 -0.273 OA ATOM 63 N LIG 1 15.139 -1.751 1.628 0.00 0.00 -0.255 N ATOM 64 H LIG 1 15.350 -2.737 1.716 0.00 0.00 +0.158 HD ATOM 65 C LIG 1 14.843 -1.161 2.827 0.00 0.00 +0.219 C ATOM 66 O LIG 1 15.038 -1.759 3.882 0.00 0.00 -0.275 OA ATOM 67 C LIG 1 14.185 0.193 2.782 0.00 0.00 +0.098 C ATOM 68 C LIG 1 14.493 0.949 1.501 0.00 0.00 +0.041 C ENDBRANCH 52 60 ENDBRANCH 47 49 ENDBRANCH 45 47 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 13