REMARK Name = BDB012557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.655 -0.102 0.098 0.00 0.00 -0.239 N ATOM 2 C LIG 1 -1.461 -1.575 0.180 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -0.008 -1.601 0.453 0.00 0.00 +0.058 A ATOM 4 C LIG 1 0.558 -0.362 0.487 0.00 0.00 +0.081 A ATOM 5 C LIG 1 1.926 -0.503 0.740 0.00 0.00 +0.066 A ATOM 6 C LIG 1 2.144 -1.869 0.851 0.00 0.00 +0.109 A ATOM 7 N LIG 1 0.947 -2.536 0.672 0.00 0.00 -0.349 N ATOM 8 C LIG 1 0.776 -3.968 0.705 0.00 0.00 +0.148 C ATOM 9 C LIG 1 -0.454 0.633 0.256 0.00 0.00 +0.256 C ATOM 10 O LIG 1 -0.226 1.831 0.239 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 20 ATOM 11 C LIG 1 -6.614 -0.481 -0.188 0.00 0.00 +0.046 C ATOM 12 C LIG 1 -5.375 0.357 -0.192 0.00 0.00 -0.016 A ATOM 13 C LIG 1 -5.375 1.749 -0.338 0.00 0.00 +0.134 A ATOM 14 N LIG 1 -6.380 2.666 -0.502 0.00 0.00 -0.128 NA ATOM 15 N LIG 1 -5.826 3.873 -0.587 0.00 0.00 -0.063 NA ATOM 16 N LIG 1 -4.490 3.712 -0.478 0.00 0.00 -0.230 N ATOM 17 C LIG 1 -3.612 4.848 -0.531 0.00 0.00 +0.176 C ATOM 18 C LIG 1 -4.155 2.400 -0.322 0.00 0.00 +0.180 A ATOM 19 N LIG 1 -2.934 1.860 -0.184 0.00 0.00 -0.211 NA ATOM 20 C LIG 1 -2.920 0.520 -0.046 0.00 0.00 +0.131 A ATOM 21 C LIG 1 -4.102 -0.240 -0.041 0.00 0.00 +0.049 A ENDBRANCH 1 20 BRANCH 2 22 ATOM 22 C LIG 1 -1.821 -2.332 -1.087 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -2.478 -3.572 -0.993 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -2.808 -4.293 -2.143 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.479 -3.786 -3.398 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -2.886 -4.676 -4.812 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -1.820 -2.565 -3.513 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -1.489 -1.843 -2.363 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 5 29 ATOM 29 N LIG 1 2.836 0.525 0.848 0.00 0.00 -0.249 N ATOM 30 H LIG 1 2.489 1.469 0.735 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 4.174 0.406 1.096 0.00 0.00 +0.405 C ATOM 32 O LIG 1 4.808 -0.624 1.267 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 4.706 1.655 1.123 0.00 0.00 -0.444 OA BRANCH 33 34 ATOM 34 C LIG 1 6.122 1.860 1.367 0.00 0.00 +0.107 C ATOM 35 C LIG 1 6.308 3.384 1.316 0.00 0.00 +0.055 C ATOM 36 C LIG 1 6.975 1.227 0.262 0.00 0.00 +0.055 C ATOM 37 C LIG 1 6.526 1.365 2.760 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 5 29 TORSDOF 5