REMARK Name = BDB010728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.337 -0.492 -0.839 0.00 0.00 -0.306 N ATOM 2 C LIG 1 -1.035 -1.654 -0.552 0.00 0.00 +0.116 A ATOM 3 C LIG 1 -0.107 -2.664 -0.760 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.350 -3.971 -0.573 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -1.593 -4.212 -0.155 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -2.579 -3.314 0.072 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 1.083 -2.172 -1.191 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -2.314 -2.004 -0.134 0.00 0.00 +0.101 A ATOM 9 C LIG 1 0.930 -0.872 -1.255 0.00 0.00 +0.201 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 1.872 0.025 -1.667 0.00 0.00 -0.293 N ATOM 11 C LIG 1 3.244 -0.289 -1.179 0.00 0.00 +0.105 C ATOM 12 C LIG 1 4.281 0.497 -1.994 0.00 0.00 +0.139 C ATOM 13 C LIG 1 5.553 0.311 -1.183 0.00 0.00 +0.033 C ATOM 14 C LIG 1 5.077 0.286 0.275 0.00 0.00 +0.004 C ATOM 15 O LIG 1 4.390 0.027 -3.336 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 3.121 -0.457 -3.824 0.00 0.00 +0.179 C ATOM 17 C LIG 1 3.545 0.192 0.232 0.00 0.00 +0.025 C ATOM 18 C LIG 1 1.898 0.216 -3.158 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 -1.966 -5.624 0.088 0.00 0.00 +0.220 A ATOM 20 N LIG 1 -3.210 -5.907 0.507 0.00 0.00 -0.269 N ATOM 21 H LIG 1 -3.956 -5.255 0.684 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -3.282 -7.237 0.646 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -4.262 -7.867 1.008 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -2.065 -7.775 0.308 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -1.223 -6.673 -0.055 0.00 0.00 -0.051 NA ENDBRANCH 5 19 BRANCH 8 26 ATOM 26 C LIG 1 -3.419 -1.087 0.093 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -3.743 -0.670 1.394 0.00 0.00 +0.030 A ATOM 28 C LIG 1 -4.793 0.223 1.606 0.00 0.00 +0.042 A ATOM 29 CL LIG 1 -5.157 0.745 3.204 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -5.543 0.701 0.534 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -5.245 0.281 -0.761 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -4.191 -0.610 -0.980 0.00 0.00 +0.010 A ENDBRANCH 8 26 BRANCH 1 34 ATOM 33 C LIG 1 -1.050 1.550 -2.041 0.00 0.00 +0.031 C ATOM 34 C LIG 1 -0.833 0.879 -0.680 0.00 0.00 +0.091 C BRANCH 34 35 ATOM 35 C LIG 1 -0.024 1.747 0.331 0.00 0.00 +0.012 C ATOM 36 C LIG 1 0.082 1.050 1.704 0.00 0.00 +0.006 C ATOM 37 C LIG 1 0.816 1.902 2.738 0.00 0.00 +0.003 C ATOM 38 C LIG 1 0.169 3.280 2.898 0.00 0.00 -0.014 C ATOM 39 C LIG 1 0.945 4.127 3.905 0.00 0.00 +0.007 C ATOM 40 C LIG 1 0.086 3.990 1.544 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.652 3.145 0.506 0.00 0.00 +0.006 C ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 5