REMARK Name = BDB019589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.305 0.271 0.404 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.325 -0.880 1.202 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.791 -1.727 1.273 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -1.934 -1.396 0.525 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -1.973 -0.242 -0.274 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -0.847 0.593 -0.321 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.766 -2.935 2.107 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -0.811 -2.903 3.514 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -0.883 -1.611 4.281 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -0.762 -4.112 4.220 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -0.692 -5.303 3.515 0.00 0.00 +0.111 A ATOM 12 N LIG 1 -0.662 -5.374 2.170 0.00 0.00 -0.263 NA ATOM 13 C LIG 1 -0.696 -4.196 1.505 0.00 0.00 +0.119 A ENDBRANCH 3 7 BRANCH 1 16 ATOM 14 N LIG 1 1.736 1.851 -0.774 0.00 0.00 -0.307 N ATOM 15 H LIG 1 1.212 1.607 -1.603 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 1.516 1.136 0.384 0.00 0.00 +0.244 C ATOM 17 O LIG 1 2.268 1.159 1.352 0.00 0.00 -0.270 OA BRANCH 14 18 ATOM 18 C LIG 1 2.947 2.615 -0.968 0.00 0.00 +0.140 C BRANCH 18 24 ATOM 19 C LIG 1 5.690 0.069 -1.738 0.00 0.00 +0.139 A ATOM 20 C LIG 1 5.847 0.265 -3.119 0.00 0.00 +0.083 A ATOM 21 CL LIG 1 6.988 -0.655 -4.038 0.00 0.00 -0.080 Cl ATOM 22 C LIG 1 5.077 1.213 -3.798 0.00 0.00 +0.024 A ATOM 23 C LIG 1 4.139 1.980 -3.106 0.00 0.00 +0.007 A ATOM 24 C LIG 1 3.973 1.810 -1.727 0.00 0.00 -0.027 A ATOM 25 C LIG 1 4.751 0.850 -1.054 0.00 0.00 +0.052 A BRANCH 19 27 ATOM 26 C LIG 1 6.275 -1.151 0.230 0.00 0.00 +0.277 C ATOM 27 O LIG 1 6.479 -0.886 -1.152 0.00 0.00 -0.494 OA ENDBRANCH 19 27 ENDBRANCH 18 24 ENDBRANCH 14 18 ENDBRANCH 1 16 BRANCH 5 28 ATOM 28 C LIG 1 -3.221 0.122 -1.044 0.00 0.00 +0.139 C BRANCH 28 29 ATOM 29 N LIG 1 -3.857 1.257 -0.406 0.00 0.00 -0.313 N ATOM 30 H LIG 1 -3.968 1.135 0.594 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.936 1.829 -0.981 0.00 0.00 +0.176 C ATOM 32 N LIG 1 -5.577 2.722 -0.182 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -4.949 3.311 0.351 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -6.515 3.438 -1.024 0.00 0.00 +0.127 C ATOM 35 C LIG 1 -6.586 2.524 -2.251 0.00 0.00 +0.163 C ATOM 36 N LIG 1 -5.388 1.642 -2.184 0.00 0.00 -0.255 NA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 8