REMARK Name = BDB055955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.060 -1.000 -0.067 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -1.425 -1.828 0.872 0.00 0.00 -0.227 N ATOM 3 C LIG 1 -0.466 -1.411 1.791 0.00 0.00 +0.311 C ATOM 4 N LIG 1 0.654 -0.782 1.234 0.00 0.00 -0.283 N ATOM 5 C LIG 1 1.581 -0.152 2.174 0.00 0.00 +0.124 C ATOM 6 C LIG 1 2.577 0.793 1.472 0.00 0.00 +0.104 C ATOM 7 N LIG 1 3.294 0.095 0.388 0.00 0.00 -0.291 NA ATOM 8 C LIG 1 2.331 -0.418 -0.600 0.00 0.00 +0.104 C ATOM 9 C LIG 1 1.306 -1.364 0.054 0.00 0.00 +0.124 C ATOM 10 O LIG 1 -0.584 -1.563 3.006 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -2.385 -2.911 1.145 0.00 0.00 +0.096 C ATOM 12 C LIG 1 -3.340 -2.441 2.288 0.00 0.00 +0.040 C ATOM 13 C LIG 1 -3.154 -2.949 -0.266 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -4.679 -3.179 -0.155 0.00 0.00 +0.044 C ATOM 15 N LIG 1 -3.020 -1.534 -0.764 0.00 0.00 -0.255 NA ENDROOT BRANCH 11 16 ATOM 16 C LIG 1 -1.704 -4.249 1.523 0.00 0.00 -0.021 A ATOM 17 C LIG 1 -0.441 -4.596 1.000 0.00 0.00 +0.007 A ATOM 18 C LIG 1 0.179 -5.809 1.316 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -0.455 -6.708 2.162 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 0.301 -8.203 2.551 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -1.707 -6.407 2.685 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.326 -5.192 2.365 0.00 0.00 +0.007 A ENDBRANCH 11 16 BRANCH 13 23 ATOM 23 C LIG 1 -2.580 -3.938 -1.313 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -2.900 -5.310 -1.271 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -2.364 -6.211 -2.198 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.501 -5.753 -3.187 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -0.833 -6.860 -4.321 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -1.174 -4.404 -3.261 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -1.710 -3.506 -2.333 0.00 0.00 +0.007 A ENDBRANCH 13 23 BRANCH 1 31 ATOM 30 C LIG 1 -1.895 1.363 0.744 0.00 0.00 +0.131 A ATOM 31 C LIG 1 -1.679 0.411 -0.254 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -1.156 0.801 -1.487 0.00 0.00 +0.015 A ATOM 33 C LIG 1 -0.760 2.127 -1.692 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -0.894 3.094 -0.681 0.00 0.00 -0.038 A ATOM 35 C LIG 1 -1.470 2.681 0.539 0.00 0.00 +0.050 A BRANCH 34 36 ATOM 36 C LIG 1 -0.442 4.554 -0.864 0.00 0.00 -0.013 C ATOM 37 C LIG 1 0.191 4.846 -2.242 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -1.660 5.492 -0.715 0.00 0.00 +0.015 C ATOM 39 C LIG 1 0.606 4.918 0.211 0.00 0.00 +0.015 C ENDBRANCH 34 36 BRANCH 30 40 ATOM 40 O LIG 1 -2.484 0.968 1.915 0.00 0.00 -0.492 OA BRANCH 40 42 ATOM 41 C LIG 1 -4.821 1.511 1.410 0.00 0.00 +0.048 C ATOM 42 C LIG 1 -3.619 1.745 2.315 0.00 0.00 +0.226 C ENDBRANCH 40 42 ENDBRANCH 30 40 ENDBRANCH 1 31 BRANCH 7 43 ATOM 43 C LIG 1 4.384 0.895 -0.201 0.00 0.00 +0.180 C BRANCH 43 44 ATOM 44 C LIG 1 3.987 2.240 -0.839 0.00 0.00 +0.230 C ATOM 45 N LIG 1 4.980 3.200 -0.896 0.00 0.00 -0.300 N ATOM 46 C LIG 1 6.376 3.048 -0.516 0.00 0.00 +0.108 C ATOM 47 C LIG 1 7.072 4.250 -1.140 0.00 0.00 +0.020 C ATOM 48 C LIG 1 5.980 5.313 -1.143 0.00 0.00 +0.020 C ATOM 49 C LIG 1 4.729 4.511 -1.472 0.00 0.00 +0.108 C ATOM 50 O LIG 1 2.872 2.465 -1.311 0.00 0.00 -0.274 OA ENDBRANCH 43 44 ENDBRANCH 7 43 TORSDOF 8