REMARK Name = LIG001870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.665 -0.390 3.883 0.00 0.00 +0.129 A ATOM 2 C LIG 1 2.258 0.793 3.401 0.00 0.00 +0.024 A ATOM 3 C LIG 1 3.213 1.426 4.212 0.00 0.00 +0.012 A ATOM 4 C LIG 1 3.576 0.884 5.448 0.00 0.00 +0.001 A ATOM 5 C LIG 1 2.992 -0.300 5.894 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.038 -0.944 5.109 0.00 0.00 +0.046 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.885 1.377 2.108 0.00 0.00 -0.009 A ATOM 8 C LIG 1 2.245 0.796 0.896 0.00 0.00 -0.010 A ATOM 9 C LIG 1 3.089 -0.406 0.623 0.00 0.00 +0.145 C ATOM 10 N LIG 1 2.925 -0.595 -0.811 0.00 0.00 -0.282 N ATOM 11 C LIG 1 2.248 0.461 -1.401 0.00 0.00 +0.248 C ATOM 12 O LIG 1 2.032 0.656 -2.580 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 1.796 1.334 -0.312 0.00 0.00 +0.042 A ATOM 14 C LIG 1 1.021 2.474 -0.385 0.00 0.00 +0.013 A ATOM 15 C LIG 1 0.672 3.087 0.817 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.094 2.542 2.046 0.00 0.00 +0.009 A BRANCH 10 17 ATOM 17 C LIG 1 3.738 -1.563 -1.538 0.00 0.00 +0.163 C ATOM 18 C LIG 1 5.062 -0.933 -1.999 0.00 0.00 +0.240 C ATOM 19 O LIG 1 5.630 -0.028 -1.389 0.00 0.00 -0.273 OA ATOM 20 N LIG 1 5.658 -1.517 -3.094 0.00 0.00 -0.255 N ATOM 21 H LIG 1 6.540 -1.119 -3.387 0.00 0.00 +0.158 HD ATOM 22 C LIG 1 5.229 -2.607 -3.807 0.00 0.00 +0.219 C ATOM 23 O LIG 1 5.907 -3.075 -4.715 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 3.933 -3.242 -3.360 0.00 0.00 +0.098 C ATOM 25 C LIG 1 3.014 -2.218 -2.714 0.00 0.00 +0.041 C ENDBRANCH 10 17 ENDBRANCH 2 7 BRANCH 1 26 ATOM 26 O LIG 1 0.745 -1.056 3.111 0.00 0.00 -0.482 OA BRANCH 26 27 ATOM 27 C LIG 1 -0.590 -0.817 3.578 0.00 0.00 +0.326 C BRANCH 27 29 ATOM 28 O LIG 1 -2.787 -0.797 2.577 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -1.573 -0.739 2.405 0.00 0.00 +0.270 C ATOM 30 N LIG 1 -0.927 -0.569 1.190 0.00 0.00 -0.204 N ATOM 31 H LIG 1 0.070 -0.771 1.187 0.00 0.00 +0.177 HD BRANCH 30 32 ATOM 32 N LIG 1 -1.475 -0.406 -0.049 0.00 0.00 -0.186 NA ATOM 33 C LIG 1 -2.673 0.073 -0.158 0.00 0.00 +0.158 C BRANCH 33 34 ATOM 34 C LIG 1 -3.241 0.272 -1.463 0.00 0.00 +0.090 A ATOM 35 N LIG 1 -2.576 0.239 -2.656 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -1.181 0.097 -3.013 0.00 0.00 +0.135 C ATOM 37 C LIG 1 -1.117 0.006 -4.540 0.00 0.00 +0.099 C ATOM 38 S LIG 1 -2.682 0.727 -5.181 0.00 0.00 -0.086 S ATOM 39 C LIG 1 -3.429 0.599 -3.644 0.00 0.00 +0.170 A ATOM 40 N LIG 1 -4.634 0.825 -3.214 0.00 0.00 -0.221 NA ATOM 41 C LIG 1 -4.543 0.603 -1.846 0.00 0.00 +0.099 A BRANCH 41 42 ATOM 42 C LIG 1 -5.692 0.776 -0.971 0.00 0.00 +0.003 A ATOM 43 C LIG 1 -5.974 -0.121 0.066 0.00 0.00 +0.010 A ATOM 44 C LIG 1 -7.079 0.085 0.898 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -7.916 1.180 0.691 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -7.657 2.067 -0.351 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -6.553 1.862 -1.183 0.00 0.00 +0.010 A ENDBRANCH 41 42 ENDBRANCH 33 34 ENDBRANCH 30 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 8