REMARK Name = BDB011264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.473 -0.518 0.841 0.00 0.00 +0.054 A ATOM 2 N LIG 1 -1.677 0.530 0.351 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.382 0.104 0.397 0.00 0.00 +0.057 A ATOM 4 C LIG 1 0.967 0.642 0.081 0.00 0.00 +0.154 C ATOM 5 N LIG 1 1.789 -0.504 0.557 0.00 0.00 -0.282 N ATOM 6 C LIG 1 1.036 -1.569 1.071 0.00 0.00 +0.249 C ATOM 7 O LIG 1 1.427 -2.620 1.547 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.330 -1.145 0.951 0.00 0.00 +0.060 A ATOM 9 C LIG 1 -1.628 -1.558 1.230 0.00 0.00 +0.041 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 1.223 0.930 -1.384 0.00 0.00 -0.021 A ATOM 11 C LIG 1 0.918 -0.006 -2.388 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.180 0.274 -3.732 0.00 0.00 +0.020 A ATOM 13 C LIG 1 1.757 1.491 -4.084 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 2.080 1.838 -5.737 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 2.078 2.428 -3.105 0.00 0.00 +0.020 A ATOM 16 C LIG 1 1.815 2.148 -1.761 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 1 18 ATOM 17 C LIG 1 -4.784 -0.515 -0.153 0.00 0.00 +0.129 A ATOM 18 C LIG 1 -3.934 -0.479 0.963 0.00 0.00 +0.041 A ATOM 19 C LIG 1 -4.503 -0.424 2.244 0.00 0.00 +0.032 A ATOM 20 C LIG 1 -5.894 -0.374 2.403 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -6.726 -0.379 1.279 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -6.171 -0.443 0.001 0.00 0.00 +0.047 A BRANCH 17 24 ATOM 23 C LIG 1 -4.128 -1.899 -1.864 0.00 0.00 +0.277 C ATOM 24 O LIG 1 -4.285 -0.547 -1.430 0.00 0.00 -0.494 OA ENDBRANCH 17 24 BRANCH 20 25 ATOM 25 C LIG 1 -6.463 -0.308 3.717 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -6.927 -0.251 4.780 0.00 0.00 -0.191 NA ENDBRANCH 20 25 ENDBRANCH 1 18 BRANCH 5 27 ATOM 27 C LIG 1 3.246 -0.428 0.619 0.00 0.00 +0.078 C ATOM 28 C LIG 1 3.916 -1.555 -0.182 0.00 0.00 +0.025 C ATOM 29 C LIG 1 5.437 -1.454 -0.118 0.00 0.00 +0.033 C ATOM 30 C LIG 1 5.940 -1.418 1.324 0.00 0.00 +0.115 C ATOM 31 C LIG 1 5.275 -0.298 2.121 0.00 0.00 +0.033 C ATOM 32 C LIG 1 3.754 -0.394 2.068 0.00 0.00 +0.025 C BRANCH 30 33 ATOM 33 O LIG 1 7.346 -1.199 1.328 0.00 0.00 -0.392 OA ATOM 34 H LIG 1 7.760 -1.953 0.873 0.00 0.00 +0.210 HD ENDBRANCH 30 33 ENDBRANCH 5 27 BRANCH 2 35 ATOM 35 C LIG 1 -2.172 1.854 -0.034 0.00 0.00 +0.081 C ATOM 36 C LIG 1 -1.496 2.987 0.740 0.00 0.00 +0.030 C ATOM 37 C LIG 1 -2.118 2.097 -1.541 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 7