REMARK Name = BDB006301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.112 -0.718 0.731 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.210 -0.892 -0.339 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.031 -0.768 0.251 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.482 -0.816 -0.030 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -3.075 -0.809 1.346 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.059 -0.763 2.351 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.165 -0.760 3.566 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.813 -0.746 1.616 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.470 -0.820 1.941 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.451 -0.908 1.571 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -5.007 -0.771 2.916 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -6.324 -0.865 3.164 0.00 0.00 +0.107 A ATOM 13 CL LIG 1 -6.963 -0.689 4.751 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 -7.272 -1.115 2.041 0.00 0.00 +0.267 A ATOM 15 O LIG 1 -8.486 -1.217 2.179 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 -6.685 -1.222 0.802 0.00 0.00 -0.326 N ATOM 17 H LIG 1 -7.328 -1.390 0.036 0.00 0.00 +0.168 HD ATOM 18 C LIG 1 -5.334 -1.124 0.573 0.00 0.00 +0.109 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.776 0.420 -0.859 0.00 0.00 -0.019 A ATOM 20 C LIG 1 -2.983 0.286 -2.243 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -3.240 1.407 -3.033 0.00 0.00 +0.141 A ATOM 22 F LIG 1 -3.428 1.229 -4.349 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.298 2.680 -2.476 0.00 0.00 +0.087 A ATOM 24 C LIG 1 -3.096 2.830 -1.101 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -2.837 1.712 -0.301 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 C LIG 1 -3.557 3.818 -3.301 0.00 0.00 +0.102 C ATOM 27 N LIG 1 -3.765 4.760 -3.947 0.00 0.00 -0.191 NA ENDBRANCH 23 26 ENDBRANCH 4 19 BRANCH 1 29 ATOM 28 C LIG 1 3.176 0.345 -0.057 0.00 0.00 +0.245 A ATOM 29 C LIG 1 2.501 -0.538 0.744 0.00 0.00 +0.145 A ATOM 30 C LIG 1 3.274 -1.195 1.668 0.00 0.00 +0.147 A ATOM 31 N LIG 1 4.617 -1.083 1.721 0.00 0.00 -0.220 NA ATOM 32 C LIG 1 5.217 -0.253 0.851 0.00 0.00 +0.220 A ATOM 33 N LIG 1 4.518 0.480 -0.033 0.00 0.00 -0.178 NA BRANCH 32 34 ATOM 34 N LIG 1 6.609 -0.160 0.854 0.00 0.00 -0.306 N ATOM 35 C LIG 1 7.134 1.064 0.270 0.00 0.00 +0.132 C ATOM 36 C LIG 1 7.240 -0.621 2.081 0.00 0.00 +0.132 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 37 C LIG 1 3.246 2.204 -1.492 0.00 0.00 +0.279 C ATOM 38 O LIG 1 2.447 1.230 -0.823 0.00 0.00 -0.478 OA ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 2 39 ATOM 39 C LIG 1 0.507 -1.313 -1.759 0.00 0.00 +0.032 C ATOM 40 C LIG 1 1.630 -2.341 -1.886 0.00 0.00 +0.014 C ATOM 41 C LIG 1 0.673 -0.162 -2.743 0.00 0.00 +0.014 C ENDBRANCH 2 39 TORSDOF 7