REMARK Name = LIG000346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.556 -2.516 3.273 0.00 0.00 +0.032 A ATOM 2 C LIG 1 2.250 -1.668 2.207 0.00 0.00 +0.023 A ATOM 3 C LIG 1 1.028 -1.762 1.528 0.00 0.00 +0.006 A ATOM 4 C LIG 1 0.073 -2.716 1.895 0.00 0.00 -0.044 A ATOM 5 C LIG 1 0.364 -3.552 2.980 0.00 0.00 +0.006 A ATOM 6 C LIG 1 1.585 -3.450 3.658 0.00 0.00 +0.023 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.268 -2.837 1.192 0.00 0.00 +0.021 C ATOM 8 C LIG 1 -1.186 -2.826 -0.347 0.00 0.00 +0.023 C ATOM 9 C LIG 1 -1.659 -1.498 -0.943 0.00 0.00 +0.085 C ATOM 10 N LIG 1 -3.050 -1.173 -0.590 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -3.430 -1.625 0.760 0.00 0.00 +0.085 C ATOM 12 C LIG 1 -2.247 -1.773 1.713 0.00 0.00 +0.023 C BRANCH 10 13 ATOM 13 C LIG 1 -3.357 0.258 -0.776 0.00 0.00 +0.086 C BRANCH 13 14 ATOM 14 C LIG 1 -3.172 0.744 -2.221 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C LIG 1 -3.563 2.215 -2.400 0.00 0.00 +0.103 C BRANCH 15 16 ATOM 16 N LIG 1 -4.993 2.455 -2.217 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -5.296 2.334 -1.244 0.00 0.00 +0.146 HD BRANCH 16 18 ATOM 18 C LIG 1 -5.908 1.901 -3.113 0.00 0.00 +0.040 A ATOM 19 C LIG 1 -7.110 1.353 -2.680 0.00 0.00 +0.070 A ATOM 20 C LIG 1 -7.632 1.169 -1.325 0.00 0.00 +0.256 C ATOM 21 N LIG 1 -8.830 0.517 -1.443 0.00 0.00 -0.222 N ATOM 22 C LIG 1 -9.160 0.315 -2.754 0.00 0.00 +0.255 C ATOM 23 O LIG 1 -10.169 -0.176 -3.224 0.00 0.00 -0.270 OA ATOM 24 O LIG 1 -7.060 1.525 -0.310 0.00 0.00 -0.269 OA ATOM 25 C LIG 1 -8.046 0.822 -3.551 0.00 0.00 +0.051 A ATOM 26 C LIG 1 -7.861 0.816 -4.918 0.00 0.00 +0.014 A ATOM 27 C LIG 1 -6.674 1.373 -5.395 0.00 0.00 +0.003 A ATOM 28 C LIG 1 -5.716 1.909 -4.504 0.00 0.00 +0.024 A BRANCH 21 29 ATOM 29 C LIG 1 -9.703 0.254 -0.310 0.00 0.00 +0.171 C ATOM 30 C LIG 1 -10.815 1.307 -0.267 0.00 0.00 +0.240 C ATOM 31 O LIG 1 -10.725 2.421 -0.779 0.00 0.00 -0.273 OA ATOM 32 N LIG 1 -11.933 0.963 0.459 0.00 0.00 -0.255 N ATOM 33 H LIG 1 -12.662 1.662 0.505 0.00 0.00 +0.158 HD ATOM 34 C LIG 1 -12.229 -0.252 1.027 0.00 0.00 +0.219 C ATOM 35 O LIG 1 -13.292 -0.433 1.614 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 -11.160 -1.316 0.948 0.00 0.00 +0.098 C ATOM 37 C LIG 1 -10.303 -1.149 -0.297 0.00 0.00 +0.041 C ENDBRANCH 21 29 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 38 ATOM 38 N LIG 1 3.759 -2.450 3.994 0.00 0.00 -0.298 N ATOM 39 H LIG 1 3.818 -3.114 4.769 0.00 0.00 +0.154 HD BRANCH 38 42 ATOM 40 C LIG 1 6.460 -0.887 2.105 0.00 0.00 +0.142 A ATOM 41 N LIG 1 5.263 -1.450 2.404 0.00 0.00 -0.213 NA ATOM 42 C LIG 1 5.030 -1.933 3.655 0.00 0.00 +0.156 A ATOM 43 C LIG 1 6.054 -1.849 4.613 0.00 0.00 +0.165 A ATOM 44 N LIG 1 7.279 -1.297 4.368 0.00 0.00 -0.244 NA ATOM 45 C LIG 1 7.439 -0.838 3.103 0.00 0.00 +0.155 A BRANCH 40 48 ATOM 46 C LIG 1 8.180 0.716 -0.768 0.00 0.00 +0.095 C ATOM 47 C LIG 1 7.439 0.802 0.589 0.00 0.00 +0.129 C ATOM 48 N LIG 1 6.700 -0.447 0.803 0.00 0.00 -0.312 N ATOM 49 C LIG 1 5.603 -0.691 -0.150 0.00 0.00 +0.106 C ATOM 50 C LIG 1 5.822 0.042 -1.480 0.00 0.00 +0.021 C ATOM 51 C LIG 1 7.293 0.111 -1.878 0.00 0.00 +0.025 C BRANCH 46 56 ATOM 52 C LIG 1 8.622 5.513 -2.021 0.00 0.00 +0.133 C ATOM 53 N LIG 1 8.963 4.210 -1.505 0.00 0.00 -0.287 N ATOM 54 C LIG 1 8.042 3.164 -1.407 0.00 0.00 +0.305 C ATOM 55 O LIG 1 6.831 3.256 -1.505 0.00 0.00 -0.252 OA ATOM 56 N LIG 1 8.770 1.994 -1.166 0.00 0.00 -0.279 N ATOM 57 C LIG 1 10.166 2.304 -0.945 0.00 0.00 +0.128 C ATOM 58 C LIG 1 10.313 3.698 -1.539 0.00 0.00 +0.128 C ENDBRANCH 46 56 ENDBRANCH 40 48 BRANCH 43 59 ATOM 59 C LIG 1 5.882 -2.424 5.986 0.00 0.00 +0.263 C ATOM 60 O LIG 1 4.923 -3.119 6.305 0.00 0.00 -0.269 OA ATOM 61 N LIG 1 6.893 -2.152 6.870 0.00 0.00 -0.324 N ATOM 62 H LIG 1 7.719 -1.662 6.545 0.00 0.00 +0.145 HD ATOM 63 H LIG 1 6.877 -2.569 7.790 0.00 0.00 +0.145 HD ENDBRANCH 43 59 ENDBRANCH 38 42 ENDBRANCH 1 38 TORSDOF 12