REMARK Name = LIG001313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.818 3.539 0.007 0.00 0.00 +0.023 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.380 4.460 -0.239 0.00 0.00 +0.003 C BRANCH 2 3 ATOM 3 C LIG 1 1.670 3.808 -0.754 0.00 0.00 +0.015 C BRANCH 3 4 ATOM 4 C LIG 1 2.363 2.864 0.237 0.00 0.00 +0.081 C BRANCH 4 5 ATOM 5 N LIG 1 1.665 1.588 0.323 0.00 0.00 -0.316 NA ATOM 6 H LIG 1 1.715 1.095 -0.569 0.00 0.00 +0.122 HD BRANCH 5 7 ATOM 7 C LIG 1 2.147 0.722 1.399 0.00 0.00 +0.082 C BRANCH 7 8 ATOM 8 C LIG 1 3.564 0.191 1.176 0.00 0.00 +0.034 C BRANCH 8 9 ATOM 9 C LIG 1 3.933 -0.840 2.244 0.00 0.00 +0.103 C BRANCH 9 10 ATOM 10 N LIG 1 5.342 -1.217 2.154 0.00 0.00 -0.343 N ATOM 11 H LIG 1 5.974 -0.454 2.424 0.00 0.00 +0.146 HD BRANCH 10 12 ATOM 12 C LIG 1 5.828 -1.942 1.070 0.00 0.00 +0.040 A ATOM 13 C LIG 1 7.127 -1.764 0.607 0.00 0.00 +0.070 A ATOM 14 C LIG 1 8.159 -0.814 1.028 0.00 0.00 +0.256 C ATOM 15 N LIG 1 9.243 -1.012 0.216 0.00 0.00 -0.222 N ATOM 16 C LIG 1 9.024 -2.030 -0.669 0.00 0.00 +0.255 C ATOM 17 O LIG 1 9.777 -2.497 -1.501 0.00 0.00 -0.270 OA ATOM 18 O LIG 1 8.019 0.008 1.918 0.00 0.00 -0.269 OA ATOM 19 C LIG 1 7.660 -2.502 -0.438 0.00 0.00 +0.051 A ATOM 20 C LIG 1 6.943 -3.487 -1.083 0.00 0.00 +0.014 A ATOM 21 C LIG 1 5.642 -3.715 -0.634 0.00 0.00 +0.003 A ATOM 22 C LIG 1 5.099 -2.958 0.430 0.00 0.00 +0.024 A BRANCH 15 23 ATOM 23 C LIG 1 10.511 -0.324 0.401 0.00 0.00 +0.171 C ATOM 24 C LIG 1 11.506 -1.262 1.092 0.00 0.00 +0.240 C ATOM 25 O LIG 1 11.176 -2.226 1.782 0.00 0.00 -0.273 OA ATOM 26 N LIG 1 12.835 -0.924 0.957 0.00 0.00 -0.255 N ATOM 27 H LIG 1 13.494 -1.538 1.418 0.00 0.00 +0.158 HD ATOM 28 C LIG 1 13.380 0.045 0.153 0.00 0.00 +0.219 C ATOM 29 O LIG 1 14.597 0.190 0.069 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 12.410 0.954 -0.567 0.00 0.00 +0.098 C ATOM 31 C LIG 1 11.111 0.230 -0.889 0.00 0.00 +0.041 C ENDBRANCH 15 23 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 C LIG 1 -1.264 2.778 -1.239 0.00 0.00 +0.143 C BRANCH 32 39 ATOM 33 C LIG 1 -5.757 -0.847 -0.017 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -6.556 0.295 -0.477 0.00 0.00 +0.040 A ATOM 35 C LIG 1 -5.972 1.497 -0.959 0.00 0.00 +0.035 A ATOM 36 C LIG 1 -4.585 1.483 -0.904 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -3.752 0.425 -0.431 0.00 0.00 +0.093 A ATOM 38 N LIG 1 -2.465 0.792 -0.529 0.00 0.00 -0.171 NA ATOM 39 N LIG 1 -2.504 2.051 -1.019 0.00 0.00 -0.270 N ATOM 40 C LIG 1 -3.764 2.511 -1.276 0.00 0.00 +0.117 A ATOM 41 C LIG 1 -4.322 -0.768 0.035 0.00 0.00 +0.038 A BRANCH 34 42 ATOM 42 N LIG 1 -7.967 0.223 -0.399 0.00 0.00 -0.280 N ATOM 43 H LIG 1 -8.383 -0.564 0.083 0.00 0.00 +0.155 HD ATOM 44 C LIG 1 -8.924 1.110 -0.863 0.00 0.00 +0.267 C ATOM 45 O LIG 1 -8.748 2.137 -1.506 0.00 0.00 -0.268 OA BRANCH 44 46 ATOM 46 C LIG 1 -10.320 0.676 -0.513 0.00 0.00 +0.126 A ATOM 47 N LIG 1 -10.419 -0.495 0.180 0.00 0.00 -0.238 NA ATOM 48 C LIG 1 -11.671 -0.927 0.510 0.00 0.00 +0.144 A ATOM 49 C LIG 1 -12.815 -0.203 0.160 0.00 0.00 +0.032 A ATOM 50 C LIG 1 -12.680 0.991 -0.547 0.00 0.00 +0.004 A ATOM 51 C LIG 1 -11.412 1.442 -0.894 0.00 0.00 +0.033 A BRANCH 48 52 ATOM 52 C LIG 1 -11.834 -2.227 1.290 0.00 0.00 +0.434 C ATOM 53 F LIG 1 -12.680 -3.102 0.674 0.00 0.00 -0.164 F ATOM 54 F LIG 1 -12.351 -2.026 2.536 0.00 0.00 -0.164 F ATOM 55 F LIG 1 -10.665 -2.904 1.473 0.00 0.00 -0.164 F ENDBRANCH 48 52 ENDBRANCH 44 46 ENDBRANCH 34 42 BRANCH 33 57 ATOM 56 C LIG 1 -7.037 -2.078 1.812 0.00 0.00 +0.046 C ATOM 57 C LIG 1 -6.374 -2.195 0.434 0.00 0.00 +0.087 C ATOM 58 C LIG 1 -7.310 -2.833 -0.607 0.00 0.00 +0.046 C BRANCH 57 59 ATOM 59 O LIG 1 -5.337 -3.185 0.616 0.00 0.00 -0.384 OA ATOM 60 H LIG 1 -4.941 -3.349 -0.258 0.00 0.00 +0.211 HD ENDBRANCH 57 59 ENDBRANCH 33 57 ENDBRANCH 32 39 ENDBRANCH 1 32 TORSDOF 17