REMARK Name = BDB010888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.583 0.095 -0.290 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.203 0.268 -0.377 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.065 1.608 -0.151 0.00 0.00 +0.114 A ATOM 4 C LIG 1 1.152 2.133 0.245 0.00 0.00 +0.183 A ATOM 5 N LIG 1 1.347 3.401 0.634 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 0.231 4.134 0.606 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -0.996 3.733 0.208 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -1.168 2.456 -0.203 0.00 0.00 +0.101 A ATOM 9 N LIG 1 2.143 1.211 0.145 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.359 5.540 1.042 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -0.784 6.274 1.007 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -0.401 7.501 1.447 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -1.123 8.473 1.572 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 0.937 7.414 1.712 0.00 0.00 -0.208 N ATOM 15 H LIG 1 1.518 8.166 2.057 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 1.420 6.171 1.456 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.495 2.119 -0.701 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.597 2.091 0.168 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -4.868 1.770 -0.309 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -6.197 1.703 0.781 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -5.068 1.496 -1.660 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.991 1.552 -2.542 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.716 1.867 -2.066 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 2.372 -1.327 -2.199 0.00 0.00 +0.050 C ATOM 25 C LIG 1 2.379 -1.152 -0.674 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 C LIG 1 3.827 -1.101 -0.070 0.00 0.00 +0.032 C ATOM 27 C LIG 1 4.519 -2.481 -0.019 0.00 0.00 +0.035 C ATOM 28 C LIG 1 6.020 -2.312 0.158 0.00 0.00 +0.160 C ATOM 29 O LIG 1 6.622 -1.673 -0.965 0.00 0.00 -0.380 OA ATOM 30 C LIG 1 5.808 -0.707 -1.627 0.00 0.00 +0.160 C ATOM 31 C LIG 1 4.769 -0.059 -0.721 0.00 0.00 +0.035 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 O LIG 1 1.696 -2.261 -0.086 0.00 0.00 -0.381 OA ATOM 33 H LIG 1 2.106 -3.078 -0.416 0.00 0.00 +0.211 HD ENDBRANCH 25 32 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 -0.800 -0.753 -0.646 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 -1.716 -1.078 0.556 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -0.970 -1.829 1.675 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -1.955 -2.486 2.635 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.772 -3.584 1.932 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -4.124 -3.763 2.625 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -2.941 -3.318 0.425 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.987 -1.829 0.101 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 7