REMARK Name = LIG000662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.836 -3.538 -1.986 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -0.942 -2.385 -2.739 0.00 0.00 -0.311 N ATOM 3 H LIG 1 -1.859 -1.951 -2.865 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.238 -4.008 -1.613 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.171 -4.217 -1.661 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 -3.203 -3.357 -1.195 0.00 0.00 -0.481 OA BRANCH 6 8 ATOM 7 C LIG 1 -3.411 -1.289 -0.055 0.00 0.00 +0.151 A ATOM 8 C LIG 1 -2.921 -2.602 -0.089 0.00 0.00 +0.148 A ATOM 9 C LIG 1 -2.193 -3.087 1.001 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -1.928 -2.257 2.094 0.00 0.00 +0.019 A ATOM 11 C LIG 1 -2.388 -0.942 2.098 0.00 0.00 +0.020 A ATOM 12 BR LIG 1 -2.012 0.179 3.573 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 -3.127 -0.447 1.026 0.00 0.00 +0.047 A BRANCH 7 14 ATOM 14 S LIG 1 -4.331 -0.701 -1.455 0.00 0.00 +0.076 S ATOM 15 O LIG 1 -5.487 -1.551 -1.637 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 -3.347 -0.514 -2.505 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 N LIG 1 -4.853 0.839 -1.020 0.00 0.00 -0.213 N ATOM 18 H LIG 1 -4.612 1.530 -1.738 0.00 0.00 +0.174 HD BRANCH 17 20 ATOM 19 C LIG 1 -6.884 2.174 -0.856 0.00 0.00 +0.146 A ATOM 20 C LIG 1 -6.151 1.040 -0.431 0.00 0.00 +0.090 A ATOM 21 C LIG 1 -6.629 0.217 0.603 0.00 0.00 +0.041 A ATOM 22 C LIG 1 -7.872 0.523 1.182 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -8.566 1.629 0.728 0.00 0.00 +0.171 A ATOM 24 O LIG 1 -9.731 1.744 1.423 0.00 0.00 -0.354 OA ATOM 25 N LIG 1 -9.823 0.715 2.350 0.00 0.00 -0.082 NA ATOM 26 C LIG 1 -8.706 -0.011 2.199 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -8.466 -1.202 3.039 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.124 2.486 -0.281 0.00 0.00 +0.097 A BRANCH 19 30 ATOM 29 C LIG 1 -7.057 3.951 -2.446 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -6.281 2.915 -1.855 0.00 0.00 -0.493 OA ENDBRANCH 19 30 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 7 14 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 31 ATOM 31 C LIG 1 0.230 -1.594 -3.062 0.00 0.00 +0.123 C BRANCH 31 32 ATOM 32 C LIG 1 0.688 -0.719 -1.890 0.00 0.00 +0.123 C BRANCH 32 33 ATOM 33 N LIG 1 2.004 -0.156 -2.111 0.00 0.00 -0.311 N ATOM 34 H LIG 1 2.816 -0.663 -1.779 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 2.215 0.932 -2.930 0.00 0.00 +0.251 C ATOM 36 O LIG 1 1.312 1.566 -3.463 0.00 0.00 -0.272 OA BRANCH 35 37 ATOM 37 C LIG 1 3.691 1.267 -3.146 0.00 0.00 +0.324 C BRANCH 37 38 ATOM 38 O LIG 1 4.489 1.058 -1.991 0.00 0.00 -0.482 OA BRANCH 38 39 ATOM 39 C LIG 1 4.467 1.987 -0.999 0.00 0.00 +0.134 A ATOM 40 C LIG 1 5.234 1.727 0.126 0.00 0.00 +0.091 A ATOM 41 C LIG 1 6.079 0.580 0.477 0.00 0.00 +0.258 C ATOM 42 N LIG 1 6.606 0.843 1.714 0.00 0.00 -0.222 N ATOM 43 C LIG 1 6.212 2.065 2.181 0.00 0.00 +0.255 C ATOM 44 O LIG 1 6.513 2.624 3.218 0.00 0.00 -0.270 OA ATOM 45 O LIG 1 6.261 -0.405 -0.214 0.00 0.00 -0.269 OA ATOM 46 C LIG 1 5.309 2.623 1.179 0.00 0.00 +0.053 A ATOM 47 C LIG 1 4.614 3.815 1.188 0.00 0.00 +0.014 A ATOM 48 C LIG 1 3.818 4.092 0.077 0.00 0.00 +0.004 A ATOM 49 C LIG 1 3.746 3.188 -1.006 0.00 0.00 +0.046 A BRANCH 42 50 ATOM 50 C LIG 1 7.606 0.022 2.381 0.00 0.00 +0.171 C ATOM 51 C LIG 1 8.938 0.143 1.633 0.00 0.00 +0.240 C ATOM 52 O LIG 1 9.253 1.119 0.954 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 9.827 -0.892 1.821 0.00 0.00 -0.255 N ATOM 54 H LIG 1 10.710 -0.810 1.335 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 9.634 -2.054 2.528 0.00 0.00 +0.219 C ATOM 56 O LIG 1 10.514 -2.908 2.599 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 8.319 -2.188 3.261 0.00 0.00 +0.098 C ATOM 58 C LIG 1 7.207 -1.442 2.537 0.00 0.00 +0.041 C ENDBRANCH 42 50 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 14