REMARK Name = BDB010898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.475 1.289 0.689 0.00 0.00 +0.142 A ATOM 2 N LIG 1 0.395 -0.097 0.689 0.00 0.00 -0.322 N ATOM 3 C LIG 1 1.673 -0.593 0.865 0.00 0.00 +0.114 A ATOM 4 C LIG 1 2.478 0.533 0.824 0.00 0.00 +0.183 A ATOM 5 N LIG 1 3.818 0.513 0.888 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 4.318 -0.719 1.003 0.00 0.00 +0.220 A ATOM 7 N LIG 1 3.625 -1.877 1.075 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 2.274 -1.836 1.031 0.00 0.00 +0.102 A ATOM 9 N LIG 1 1.740 1.669 0.721 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.791 -0.826 1.058 0.00 0.00 +0.287 A ATOM 11 O LIG 1 6.285 -2.087 1.170 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 7.632 -1.912 1.198 0.00 0.00 +0.436 A ATOM 13 O LIG 1 8.465 -2.795 1.290 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 7.847 -0.566 1.102 0.00 0.00 -0.208 N ATOM 15 H LIG 1 8.752 -0.114 1.097 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 6.680 0.123 1.012 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.591 -3.109 1.178 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.697 -4.112 0.204 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.028 -5.320 0.376 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.122 -6.547 -0.819 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.275 -5.501 1.525 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.158 -4.568 2.499 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.836 -3.410 2.312 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.719 2.226 0.666 0.00 0.00 +0.187 C BRANCH 24 25 ATOM 25 C LIG 1 -0.303 3.656 0.263 0.00 0.00 +0.025 C ATOM 26 C LIG 1 -1.441 4.678 0.266 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -0.876 5.853 -0.520 0.00 0.00 +0.000 C ATOM 28 C LIG 1 0.092 5.246 -1.531 0.00 0.00 +0.000 C ATOM 29 C LIG 1 0.203 3.764 -1.180 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 31 ATOM 30 C LIG 1 -2.639 2.182 2.102 0.00 0.00 +0.195 C ATOM 31 O LIG 1 -1.223 2.206 2.007 0.00 0.00 -0.372 OA ENDBRANCH 24 31 ENDBRANCH 1 24 BRANCH 2 32 ATOM 32 C LIG 1 -0.820 -0.876 0.515 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 C LIG 1 -0.936 -1.572 -0.861 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -1.145 -0.589 -2.032 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -2.582 -0.523 -2.560 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -3.614 -0.680 -1.444 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -5.036 -0.518 -1.979 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -3.453 -2.026 -0.716 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -2.050 -2.627 -0.836 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 7