REMARK Name = LIG001438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.561 0.245 2.534 0.00 0.00 +0.264 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.296 -0.255 1.872 0.00 0.00 -0.010 A ATOM 3 C LIG 1 -0.023 0.011 0.524 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.163 -0.436 -0.065 0.00 0.00 +0.005 A ATOM 5 C LIG 1 2.108 -1.145 0.687 0.00 0.00 -0.033 A ATOM 6 C LIG 1 1.843 -1.397 2.040 0.00 0.00 +0.005 A ATOM 7 C LIG 1 0.657 -0.951 2.628 0.00 0.00 +0.007 A BRANCH 5 8 ATOM 8 C LIG 1 3.391 -1.638 0.051 0.00 0.00 +0.119 C BRANCH 8 9 ATOM 9 N LIG 1 4.602 -1.087 0.681 0.00 0.00 -0.295 NA ATOM 10 C LIG 1 4.677 0.385 0.500 0.00 0.00 +0.103 C ATOM 11 C LIG 1 6.122 0.933 0.479 0.00 0.00 +0.120 C ATOM 12 N LIG 1 6.849 0.378 -0.677 0.00 0.00 -0.326 N ATOM 13 C LIG 1 6.532 -1.029 -1.007 0.00 0.00 +0.120 C ATOM 14 C LIG 1 5.824 -1.746 0.168 0.00 0.00 +0.103 C BRANCH 12 15 ATOM 15 C LIG 1 8.115 0.859 -1.020 0.00 0.00 +0.048 A ATOM 16 C LIG 1 8.642 0.791 -2.336 0.00 0.00 +0.063 A ATOM 17 CL LIG 1 7.717 0.197 -3.681 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 9.924 1.267 -2.644 0.00 0.00 +0.041 A ATOM 19 C LIG 1 10.708 1.834 -1.649 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 12.281 2.420 -2.024 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 10.222 1.938 -0.354 0.00 0.00 +0.022 A ATOM 22 C LIG 1 8.941 1.460 -0.050 0.00 0.00 +0.026 A ENDBRANCH 12 15 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 O LIG 1 -2.676 0.326 1.639 0.00 0.00 -0.487 OA BRANCH 23 29 ATOM 24 N LIG 1 -6.485 0.206 -0.331 0.00 0.00 -0.281 N ATOM 25 C LIG 1 -6.705 -1.144 -0.102 0.00 0.00 +0.248 C ATOM 26 O LIG 1 -7.685 -1.808 -0.379 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 -5.513 -1.660 0.579 0.00 0.00 +0.045 A ATOM 28 C LIG 1 -4.652 -0.591 0.817 0.00 0.00 +0.024 A ATOM 29 C LIG 1 -3.443 -0.787 1.462 0.00 0.00 +0.126 A ATOM 30 C LIG 1 -3.117 -2.095 1.842 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -4.000 -3.168 1.596 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -5.221 -2.954 0.959 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -5.261 0.672 0.311 0.00 0.00 +0.148 C BRANCH 24 40 ATOM 34 O LIG 1 -11.311 2.562 -1.558 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 -10.205 2.073 -1.346 0.00 0.00 +0.219 C ATOM 36 N LIG 1 -9.758 1.865 -0.065 0.00 0.00 -0.255 N ATOM 37 H LIG 1 -10.403 2.106 0.674 0.00 0.00 +0.158 HD ATOM 38 C LIG 1 -8.505 1.462 0.339 0.00 0.00 +0.240 C ATOM 39 O LIG 1 -8.207 1.472 1.533 0.00 0.00 -0.273 OA ATOM 40 C LIG 1 -7.507 1.142 -0.784 0.00 0.00 +0.163 C ATOM 41 C LIG 1 -8.242 0.686 -2.043 0.00 0.00 +0.041 C ATOM 42 C LIG 1 -9.237 1.757 -2.462 0.00 0.00 +0.098 C ENDBRANCH 24 40 ENDBRANCH 23 29 ENDBRANCH 1 23 TORSDOF 7