REMARK Name = LIG000216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.472 -0.300 -1.898 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -0.436 0.643 -1.455 0.00 0.00 +0.106 C ATOM 3 C LIG 1 0.786 -0.077 -0.881 0.00 0.00 +0.038 C ATOM 4 C LIG 1 1.284 -1.186 -1.827 0.00 0.00 +0.060 C ATOM 5 C LIG 1 0.108 -2.097 -2.261 0.00 0.00 +0.038 C ATOM 6 C LIG 1 -1.220 -1.711 -1.623 0.00 0.00 +0.106 C ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -3.607 0.606 -2.634 0.00 0.00 -0.026 A ATOM 8 C LIG 1 -2.778 0.131 -1.604 0.00 0.00 +0.033 A ATOM 9 C LIG 1 -3.271 0.117 -0.286 0.00 0.00 +0.028 A ATOM 10 C LIG 1 -4.567 0.567 0.045 0.00 0.00 -0.023 A ATOM 11 C LIG 1 -5.040 0.533 1.515 0.00 0.00 +0.032 C ATOM 12 C LIG 1 -6.448 1.067 1.624 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -7.238 1.533 0.594 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -6.772 1.553 -0.779 0.00 0.00 +0.196 C ATOM 15 O LIG 1 -7.458 1.964 -1.709 0.00 0.00 -0.287 OA ATOM 16 C LIG 1 -8.481 1.951 1.156 0.00 0.00 +0.011 A ATOM 17 C LIG 1 -8.408 1.720 2.532 0.00 0.00 +0.049 A ATOM 18 C LIG 1 -9.463 2.020 3.408 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -10.629 2.575 2.860 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -10.729 2.817 1.488 0.00 0.00 +0.019 A ATOM 21 C LIG 1 -9.664 2.509 0.629 0.00 0.00 +0.012 A ATOM 22 N LIG 1 -7.168 1.182 2.792 0.00 0.00 -0.357 N ATOM 23 H LIG 1 -6.843 0.921 3.715 0.00 0.00 +0.166 HD ATOM 24 C LIG 1 -5.014 -0.922 2.035 0.00 0.00 +0.022 C ATOM 25 C LIG 1 -4.110 1.409 2.381 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -5.383 1.042 -1.007 0.00 0.00 +0.027 A ATOM 27 C LIG 1 -4.902 1.054 -2.323 0.00 0.00 +0.017 A BRANCH 7 29 ATOM 28 C LIG 1 -3.475 -0.709 -4.767 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -3.164 0.612 -4.079 0.00 0.00 +0.033 C ENDBRANCH 7 29 BRANCH 19 30 ATOM 30 C LIG 1 -11.726 2.899 3.724 0.00 0.00 +0.099 C ATOM 31 N LIG 1 -12.604 3.158 4.430 0.00 0.00 -0.191 NA ENDBRANCH 19 30 ENDBRANCH 1 8 BRANCH 4 32 ATOM 32 N LIG 1 2.393 -2.018 -1.280 0.00 0.00 -0.296 NA ATOM 33 C LIG 1 3.077 -2.771 -2.372 0.00 0.00 +0.103 C ATOM 34 C LIG 1 4.214 -3.667 -1.842 0.00 0.00 +0.123 C ATOM 35 N LIG 1 5.180 -2.881 -1.075 0.00 0.00 -0.296 N ATOM 36 C LIG 1 6.371 -2.527 -1.691 0.00 0.00 +0.240 C ATOM 37 O LIG 1 6.635 -2.812 -2.853 0.00 0.00 -0.271 OA ATOM 38 C LIG 1 4.550 -2.142 0.023 0.00 0.00 +0.123 C ATOM 39 C LIG 1 3.398 -1.252 -0.505 0.00 0.00 +0.103 C BRANCH 36 40 ATOM 40 C LIG 1 7.361 -1.802 -0.857 0.00 0.00 +0.071 C ATOM 41 C LIG 1 8.377 -1.162 -1.446 0.00 0.00 +0.056 C BRANCH 41 42 ATOM 42 C LIG 1 9.451 -0.477 -0.687 0.00 0.00 +0.186 C ATOM 43 O LIG 1 10.597 -0.462 -1.128 0.00 0.00 -0.287 OA BRANCH 42 44 ATOM 44 C LIG 1 9.140 0.182 0.606 0.00 0.00 +0.022 A ATOM 45 C LIG 1 7.966 0.918 0.786 0.00 0.00 +0.015 A ATOM 46 C LIG 1 7.708 1.512 2.021 0.00 0.00 +0.046 A ATOM 47 C LIG 1 8.614 1.388 3.082 0.00 0.00 +0.120 A ATOM 48 C LIG 1 9.800 0.680 2.890 0.00 0.00 +0.046 A ATOM 49 C LIG 1 10.068 0.084 1.650 0.00 0.00 +0.015 A BRANCH 47 50 ATOM 50 O LIG 1 8.221 2.006 4.240 0.00 0.00 -0.495 OA ATOM 51 C LIG 1 9.073 1.868 5.366 0.00 0.00 +0.277 C ENDBRANCH 47 50 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 36 40 ENDBRANCH 4 32 TORSDOF 8