REMARK Name = LIG000336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.076 0.941 2.973 0.00 0.00 +0.264 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.628 0.522 2.858 0.00 0.00 -0.010 A ATOM 3 C LIG 1 -0.351 1.191 3.606 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.691 0.804 3.528 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -2.081 -0.263 2.708 0.00 0.00 -0.033 A ATOM 6 C LIG 1 -1.099 -0.948 1.979 0.00 0.00 +0.005 A ATOM 7 C LIG 1 0.241 -0.561 2.058 0.00 0.00 +0.007 A BRANCH 5 8 ATOM 8 C LIG 1 -3.534 -0.683 2.630 0.00 0.00 +0.119 C BRANCH 8 9 ATOM 9 N LIG 1 -4.437 0.409 2.229 0.00 0.00 -0.295 NA ATOM 10 C LIG 1 -5.854 -0.000 2.356 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -6.354 -1.026 1.308 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -6.051 -0.573 -0.070 0.00 0.00 -0.327 N ATOM 13 C LIG 1 -4.645 -0.156 -0.258 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -4.216 0.854 0.832 0.00 0.00 +0.103 C BRANCH 12 15 ATOM 15 C LIG 1 -6.658 -1.336 -1.079 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -8.058 -1.475 -1.101 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -8.712 -2.217 -2.092 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -7.971 -2.831 -3.093 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -8.765 -3.745 -4.313 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.588 -2.700 -3.112 0.00 0.00 +0.022 A ATOM 21 C LIG 1 -5.942 -1.954 -2.118 0.00 0.00 +0.024 A ENDBRANCH 12 15 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 O LIG 1 2.830 0.707 1.778 0.00 0.00 -0.487 OA BRANCH 22 28 ATOM 23 N LIG 1 5.464 0.870 -1.604 0.00 0.00 -0.281 N ATOM 24 C LIG 1 4.967 2.068 -2.097 0.00 0.00 +0.248 C ATOM 25 O LIG 1 5.345 2.691 -3.071 0.00 0.00 -0.270 OA ATOM 26 C LIG 1 3.868 2.468 -1.213 0.00 0.00 +0.045 A ATOM 27 C LIG 1 3.783 1.539 -0.177 0.00 0.00 +0.024 A ATOM 28 C LIG 1 2.829 1.675 0.817 0.00 0.00 +0.126 A ATOM 29 C LIG 1 1.952 2.762 0.728 0.00 0.00 +0.046 A ATOM 30 C LIG 1 2.051 3.695 -0.326 0.00 0.00 +0.004 A ATOM 31 C LIG 1 3.024 3.555 -1.314 0.00 0.00 +0.013 A ATOM 32 C LIG 1 4.839 0.498 -0.340 0.00 0.00 +0.148 C BRANCH 23 39 ATOM 33 O LIG 1 10.161 -1.948 -1.785 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 9.160 -1.258 -1.953 0.00 0.00 +0.219 C ATOM 35 N LIG 1 9.076 0.007 -1.429 0.00 0.00 -0.255 N ATOM 36 H LIG 1 9.852 0.272 -0.837 0.00 0.00 +0.158 HD ATOM 37 C LIG 1 7.914 0.711 -1.203 0.00 0.00 +0.240 C ATOM 38 O LIG 1 7.882 1.592 -0.347 0.00 0.00 -0.273 OA ATOM 39 C LIG 1 6.718 0.300 -2.079 0.00 0.00 +0.163 C ATOM 40 C LIG 1 6.669 -1.222 -2.170 0.00 0.00 +0.041 C ATOM 41 C LIG 1 7.974 -1.735 -2.758 0.00 0.00 +0.098 C ENDBRANCH 23 39 ENDBRANCH 22 28 ENDBRANCH 1 22 TORSDOF 7