REMARK Name = BDB055962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.362 -0.348 -0.304 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -1.482 0.409 0.051 0.00 0.00 -0.227 N ATOM 3 C LIG 1 -1.494 1.592 0.773 0.00 0.00 +0.311 C ATOM 4 N LIG 1 -0.833 2.668 0.196 0.00 0.00 -0.283 N ATOM 5 C LIG 1 -0.572 2.813 -1.242 0.00 0.00 +0.124 C ATOM 6 C LIG 1 0.661 3.697 -1.502 0.00 0.00 +0.100 C ATOM 7 N LIG 1 0.650 5.018 -0.844 0.00 0.00 -0.313 NA ATOM 8 H LIG 1 1.540 5.135 -0.360 0.00 0.00 +0.122 HD ATOM 9 C LIG 1 -0.445 5.146 0.130 0.00 0.00 +0.100 C ATOM 10 C LIG 1 -0.692 3.892 0.986 0.00 0.00 +0.124 C ATOM 11 O LIG 1 -2.049 1.690 1.867 0.00 0.00 -0.252 OA ATOM 12 C LIG 1 -2.642 -0.490 -0.018 0.00 0.00 +0.096 C ATOM 13 C LIG 1 -3.837 0.323 -0.577 0.00 0.00 +0.040 C ATOM 14 C LIG 1 -2.091 -1.562 -1.077 0.00 0.00 +0.111 C ATOM 15 C LIG 1 -2.335 -1.176 -2.559 0.00 0.00 +0.044 C ATOM 16 N LIG 1 -0.595 -1.472 -0.914 0.00 0.00 -0.255 NA ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 -2.949 -1.121 1.378 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -1.979 -1.884 2.065 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -2.240 -2.461 3.312 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.481 -2.283 3.908 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -3.808 -2.989 5.442 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -4.460 -1.535 3.266 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -4.196 -0.962 2.015 0.00 0.00 +0.007 A ENDBRANCH 12 17 BRANCH 14 24 ATOM 24 C LIG 1 -2.597 -3.006 -0.908 0.00 0.00 -0.018 A ATOM 25 C LIG 1 -3.972 -3.305 -0.925 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -4.426 -4.618 -0.769 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -3.512 -5.654 -0.605 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -4.072 -7.269 -0.415 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -2.147 -5.389 -0.602 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -1.695 -4.075 -0.757 0.00 0.00 +0.007 A ENDBRANCH 14 24 BRANCH 1 32 ATOM 31 C LIG 1 1.999 0.199 -0.908 0.00 0.00 +0.131 A ATOM 32 C LIG 1 1.002 0.077 0.059 0.00 0.00 +0.057 A ATOM 33 C LIG 1 1.315 0.311 1.400 0.00 0.00 +0.015 A ATOM 34 C LIG 1 2.609 0.703 1.765 0.00 0.00 +0.005 A ATOM 35 C LIG 1 3.621 0.868 0.804 0.00 0.00 -0.038 A ATOM 36 C LIG 1 3.285 0.611 -0.541 0.00 0.00 +0.050 A BRANCH 35 37 ATOM 37 C LIG 1 5.046 1.322 1.168 0.00 0.00 -0.013 C ATOM 38 C LIG 1 6.065 0.256 0.712 0.00 0.00 +0.015 C ATOM 39 C LIG 1 5.263 1.542 2.682 0.00 0.00 +0.015 C ATOM 40 C LIG 1 5.357 2.659 0.462 0.00 0.00 +0.015 C ENDBRANCH 35 37 BRANCH 31 41 ATOM 41 O LIG 1 1.709 0.044 -2.239 0.00 0.00 -0.492 OA BRANCH 41 43 ATOM 42 C LIG 1 1.647 -1.440 -4.107 0.00 0.00 +0.048 C ATOM 43 C LIG 1 2.207 -1.214 -2.715 0.00 0.00 +0.226 C ENDBRANCH 41 43 ENDBRANCH 31 41 ENDBRANCH 1 32 TORSDOF 6