REMARK Name = BDB054299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.007 -0.380 -1.041 0.00 0.00 +0.054 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.192 -0.905 -0.116 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.247 -1.859 0.282 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -0.892 -1.694 -0.022 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -0.458 -0.570 -0.732 0.00 0.00 -0.046 A ATOM 6 C LIG 1 -1.400 0.388 -1.120 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -2.755 0.222 -0.814 0.00 0.00 +0.023 A BRANCH 2 11 ATOM 8 N LIG 1 -6.782 -0.901 0.503 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -6.605 -1.468 1.317 0.00 0.00 +0.156 HD ATOM 10 C LIG 1 -5.657 -0.425 -0.159 0.00 0.00 +0.308 C ATOM 11 N LIG 1 -4.536 -1.142 0.240 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.717 -2.010 0.718 0.00 0.00 +0.156 HD ATOM 13 O LIG 1 -5.654 0.490 -0.971 0.00 0.00 -0.252 OA BRANCH 8 17 ATOM 14 C LIG 1 -10.365 1.455 -2.062 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -9.915 0.617 -0.901 0.00 0.00 -0.049 A ATOM 16 C LIG 1 -8.559 0.281 -0.759 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -8.125 -0.521 0.300 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -9.072 -1.008 1.210 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -10.424 -0.692 1.069 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -10.846 0.115 0.014 0.00 0.00 +0.003 A ENDBRANCH 8 17 ENDBRANCH 2 11 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 C LIG 1 1.737 0.335 0.102 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 N LIG 1 3.145 0.544 -0.218 0.00 0.00 -0.328 N ATOM 23 H LIG 1 3.499 1.474 -0.014 0.00 0.00 +0.147 HD BRANCH 22 24 ATOM 24 C LIG 1 4.042 -0.468 0.113 0.00 0.00 +0.134 A ATOM 25 C LIG 1 5.417 -0.233 0.266 0.00 0.00 +0.098 A ATOM 26 C LIG 1 6.204 -1.331 0.571 0.00 0.00 +0.234 A ATOM 27 O LIG 1 7.507 -0.960 0.683 0.00 0.00 -0.435 OA ATOM 28 C LIG 1 7.579 0.387 0.457 0.00 0.00 +0.157 A ATOM 29 N LIG 1 5.802 -2.596 0.742 0.00 0.00 -0.200 NA ATOM 30 C LIG 1 4.482 -2.711 0.576 0.00 0.00 +0.227 A ATOM 31 C LIG 1 6.310 0.871 0.191 0.00 0.00 +0.099 A ATOM 32 CL LIG 1 5.848 2.468 -0.183 0.00 0.00 -0.079 Cl ATOM 33 N LIG 1 3.600 -1.738 0.282 0.00 0.00 -0.220 NA BRANCH 28 34 ATOM 34 C LIG 1 8.921 0.956 0.551 0.00 0.00 +0.019 A ATOM 35 C LIG 1 10.045 0.182 0.219 0.00 0.00 +0.011 A ATOM 36 C LIG 1 11.335 0.713 0.301 0.00 0.00 +0.001 A ATOM 37 C LIG 1 11.521 2.027 0.721 0.00 0.00 +0.000 A ATOM 38 C LIG 1 10.419 2.807 1.061 0.00 0.00 +0.001 A ATOM 39 C LIG 1 9.129 2.275 0.979 0.00 0.00 +0.011 A ENDBRANCH 28 34 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7