REMARK Name = BDB036096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.647 0.741 -1.294 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.421 1.001 -0.670 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -2.067 2.272 -0.376 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -2.938 3.221 -0.749 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -4.089 3.020 -1.418 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -4.450 1.750 -1.704 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.506 -0.047 -0.371 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.279 0.156 0.365 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.513 -0.241 -0.899 0.00 0.00 +0.004 C ATOM 10 C LIG 1 1.081 0.936 -1.712 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.555 1.202 -1.365 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.866 0.735 -0.021 0.00 0.00 -0.302 NA ATOM 13 C LIG 1 2.757 -0.711 0.129 0.00 0.00 +0.085 C ATOM 14 C LIG 1 1.584 -1.306 -0.667 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.832 -0.781 -1.415 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.996 1.387 0.638 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 C LIG 1 5.463 0.974 0.356 0.00 0.00 +0.003 C ATOM 18 C LIG 1 5.806 0.797 -1.121 0.00 0.00 +0.005 C ATOM 19 C LIG 1 7.312 0.621 -1.358 0.00 0.00 +0.007 C ATOM 20 C LIG 1 8.061 -0.137 -0.237 0.00 0.00 -0.022 C ATOM 21 C LIG 1 8.840 0.823 0.694 0.00 0.00 +0.081 C ATOM 22 C LIG 1 10.015 -0.015 1.133 0.00 0.00 +0.134 C ATOM 23 O LIG 1 10.757 0.284 2.060 0.00 0.00 -0.297 OA ATOM 24 C LIG 1 10.175 -1.257 0.301 0.00 0.00 +0.075 C ATOM 25 C LIG 1 9.201 -0.990 -0.840 0.00 0.00 +0.015 C ATOM 26 C LIG 1 7.075 -1.021 0.557 0.00 0.00 +0.007 C ATOM 27 C LIG 1 5.925 -0.233 1.194 0.00 0.00 +0.005 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 28 ATOM 28 O LIG 1 -4.092 -0.512 -1.642 0.00 0.00 -0.434 OA BRANCH 28 30 ATOM 29 C LIG 1 -4.960 -1.240 0.567 0.00 0.00 +0.082 A ATOM 30 C LIG 1 -4.276 -1.438 -0.640 0.00 0.00 +0.143 A ATOM 31 C LIG 1 -3.784 -2.718 -0.940 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -3.885 -3.755 -0.012 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -4.490 -3.517 1.214 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -4.574 -4.507 2.111 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -5.024 -2.272 1.516 0.00 0.00 +0.055 A BRANCH 29 37 ATOM 36 N LIG 1 -6.911 0.315 0.770 0.00 0.00 -0.292 N ATOM 37 C LIG 1 -5.552 0.038 0.986 0.00 0.00 +0.251 C ATOM 38 O LIG 1 -4.789 0.767 1.617 0.00 0.00 -0.270 OA BRANCH 36 40 ATOM 39 C LIG 1 -6.830 2.831 0.756 0.00 0.00 +0.028 C ATOM 40 C LIG 1 -7.451 1.569 1.356 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -7.385 1.575 2.886 0.00 0.00 +0.028 C ENDBRANCH 36 40 BRANCH 36 42 ATOM 42 C LIG 1 -7.844 -0.440 -0.109 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -7.530 -0.275 -1.594 0.00 0.00 +0.028 C ATOM 44 C LIG 1 -8.046 -1.905 0.273 0.00 0.00 +0.028 C ENDBRANCH 36 42 ENDBRANCH 29 37 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 8