REMARK Name = LIG001441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.921 -1.699 0.054 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.368 -1.296 -0.224 0.00 0.00 -0.310 N ATOM 3 H LIG 1 0.782 -0.584 0.363 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.633 -2.272 -0.768 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.754 -0.623 1.248 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -2.810 -1.536 1.666 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.359 -1.440 1.514 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -0.842 -2.553 2.417 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -1.895 -3.654 2.262 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.203 -2.896 2.006 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -4.947 -0.933 1.168 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -1.938 -4.459 3.432 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -2.246 -3.909 4.173 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -3.293 0.806 0.865 0.00 0.00 +0.164 C BRANCH 14 17 ATOM 15 C LIG 1 -3.652 1.077 -2.902 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -2.959 1.089 -1.566 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -3.808 1.033 -0.486 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -4.761 0.720 -0.643 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -1.739 1.181 -1.463 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -3.754 1.899 1.878 0.00 0.00 -0.011 C ATOM 21 C LIG 1 -5.285 2.046 1.956 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -3.163 3.261 1.452 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -3.217 1.571 3.285 0.00 0.00 +0.013 C ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 0.862 -1.369 -1.581 0.00 0.00 +0.140 C BRANCH 24 25 ATOM 25 C LIG 1 2.331 -1.014 -1.637 0.00 0.00 -0.023 A ATOM 26 C LIG 1 2.799 0.331 -1.631 0.00 0.00 -0.013 A ATOM 27 C LIG 1 4.201 0.583 -1.651 0.00 0.00 -0.008 A ATOM 28 C LIG 1 4.642 1.930 -1.610 0.00 0.00 +0.009 A ATOM 29 C LIG 1 3.750 3.001 -1.575 0.00 0.00 +0.001 A ATOM 30 C LIG 1 2.389 2.756 -1.574 0.00 0.00 +0.001 A ATOM 31 C LIG 1 5.102 -0.517 -1.696 0.00 0.00 +0.008 A ATOM 32 C LIG 1 4.617 -1.829 -1.677 0.00 0.00 +0.011 A ATOM 33 C LIG 1 1.922 1.442 -1.598 0.00 0.00 +0.009 A ATOM 34 C LIG 1 3.250 -2.074 -1.643 0.00 0.00 +0.006 A BRANCH 31 35 ATOM 35 C LIG 1 6.550 -0.343 -1.785 0.00 0.00 +0.066 A ATOM 36 N LIG 1 7.174 0.175 -2.892 0.00 0.00 -0.277 N ATOM 37 H LIG 1 6.740 0.503 -3.749 0.00 0.00 +0.189 HD ATOM 38 N LIG 1 8.512 0.244 -2.778 0.00 0.00 -0.182 NA ATOM 39 C LIG 1 8.750 -0.276 -1.572 0.00 0.00 +0.135 A ATOM 40 C LIG 1 7.570 -0.666 -0.913 0.00 0.00 +0.049 A ENDBRANCH 31 35 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 8