REMARK Name = BDB011586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.071 0.143 1.063 0.00 0.00 +0.147 A ATOM 2 N LIG 1 1.145 0.019 0.020 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.097 0.213 0.583 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -1.482 0.162 0.040 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -2.338 0.991 0.941 0.00 0.00 -0.242 N ATOM 6 C LIG 1 -2.110 1.077 2.323 0.00 0.00 +0.313 C ATOM 7 N LIG 1 -0.841 0.784 2.759 0.00 0.00 -0.252 N ATOM 8 H LIG 1 -0.610 0.960 3.724 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -2.935 1.474 3.147 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 0.156 0.480 1.894 0.00 0.00 +0.150 A ATOM 11 N LIG 1 1.458 0.385 2.212 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.605 1.397 0.419 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.696 2.355 -0.612 0.00 0.00 -0.029 A ATOM 14 C LIG 1 -2.501 3.078 -1.169 0.00 0.00 +0.045 C ATOM 15 C LIG 1 -4.962 2.672 -1.137 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -6.116 2.078 -0.628 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -6.018 1.165 0.415 0.00 0.00 +0.043 A ATOM 18 CL LIG 1 -7.443 0.434 1.043 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 -4.775 0.826 0.942 0.00 0.00 +0.043 A ENDBRANCH 5 12 BRANCH 4 20 ATOM 20 C LIG 1 -2.044 -1.269 -0.084 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -2.749 -1.711 -1.234 0.00 0.00 -0.044 A ATOM 22 C LIG 1 -2.999 -0.837 -2.435 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -3.280 -3.016 -1.264 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -3.117 -3.882 -0.188 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -3.769 -5.472 -0.259 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -2.432 -3.466 0.943 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -1.908 -2.172 0.996 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 29 ATOM 28 C LIG 1 4.304 0.943 0.240 0.00 0.00 +0.131 A ATOM 29 C LIG 1 3.524 0.011 0.941 0.00 0.00 +0.059 A ATOM 30 C LIG 1 4.165 -1.058 1.583 0.00 0.00 +0.021 A ATOM 31 C LIG 1 5.557 -1.221 1.499 0.00 0.00 -0.021 A ATOM 32 C LIG 1 6.307 -0.305 0.747 0.00 0.00 +0.009 A ATOM 33 C LIG 1 5.684 0.773 0.120 0.00 0.00 +0.047 A BRANCH 28 35 ATOM 34 C LIG 1 3.727 3.150 0.462 0.00 0.00 +0.277 C ATOM 35 O LIG 1 3.721 2.009 -0.399 0.00 0.00 -0.494 OA ENDBRANCH 28 35 BRANCH 31 36 ATOM 36 C LIG 1 6.234 -2.387 2.169 0.00 0.00 +0.191 C BRANCH 36 37 ATOM 37 O LIG 1 6.506 -3.416 1.227 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 6.015 -3.214 0.413 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 1 29 BRANCH 2 39 ATOM 39 C LIG 1 1.489 -0.275 -1.369 0.00 0.00 +0.083 C ATOM 40 C LIG 1 1.081 0.838 -2.334 0.00 0.00 +0.030 C ATOM 41 C LIG 1 1.001 -1.645 -1.832 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7