REMARK Name = BDB031693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.129 0.414 1.999 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.558 -0.873 1.990 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.236 -1.017 1.554 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.443 0.051 1.158 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.814 -0.530 0.793 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -0.779 -1.858 0.928 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 0.995 1.345 1.201 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.443 -2.119 1.406 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.682 -3.084 1.601 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.325 1.503 1.622 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.896 -1.819 -1.656 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.755 -0.836 -0.670 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.608 -0.855 0.427 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.726 0.006 1.654 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.568 0.611 2.424 0.00 0.00 +0.040 C ATOM 16 C LIG 1 6.899 -0.584 2.404 0.00 0.00 +0.228 C ATOM 17 N LIG 1 7.353 -1.662 1.666 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.137 -2.227 1.953 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.340 -0.168 3.462 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.498 1.489 1.608 0.00 0.00 +0.031 C ATOM 21 C LIG 1 6.607 -1.838 0.499 0.00 0.00 +0.038 A ATOM 22 C LIG 1 6.789 -2.805 -0.465 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.914 -2.787 -1.553 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 2.932 -1.143 -2.813 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.111 -1.941 -2.772 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.841 0.227 0.341 0.00 0.00 -0.281 N ATOM 27 H LIG 1 -1.726 1.233 0.336 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.204 -0.116 0.147 0.00 0.00 +0.148 A ATOM 29 C LIG 1 -4.034 0.774 -0.542 0.00 0.00 +0.121 A ATOM 30 CL LIG 1 -3.406 2.286 -1.125 0.00 0.00 -0.076 Cl ATOM 31 C LIG 1 -5.364 0.392 -0.756 0.00 0.00 +0.145 A ATOM 32 N LIG 1 -5.820 -0.803 -0.331 0.00 0.00 -0.219 NA ATOM 33 C LIG 1 -4.950 -1.588 0.317 0.00 0.00 +0.225 A ATOM 34 N LIG 1 -3.675 -1.299 0.583 0.00 0.00 -0.219 NA BRANCH 31 35 ATOM 35 N LIG 1 -6.264 1.255 -1.428 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -6.833 2.254 -0.493 0.00 0.00 +0.134 C ATOM 37 C LIG 1 -7.752 3.211 -1.271 0.00 0.00 +0.178 C ATOM 38 O LIG 1 -8.801 2.500 -1.951 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 -8.242 1.537 -2.862 0.00 0.00 +0.178 C ATOM 40 C LIG 1 -7.350 0.525 -2.125 0.00 0.00 +0.134 C ENDBRANCH 31 35 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 5