REMARK Name = BDB018025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.028 -0.503 0.315 0.00 0.00 -0.271 N ATOM 2 C LIG 1 0.991 0.407 0.047 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.025 1.283 -0.817 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.192 0.349 1.018 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -1.455 1.002 0.432 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.609 0.177 1.037 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.954 0.411 0.361 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.895 0.828 1.306 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -6.201 1.139 0.983 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -6.563 1.040 -0.359 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -5.632 0.651 -1.336 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -8.175 1.420 -0.832 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.320 0.917 2.559 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.784 1.203 3.409 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -4.314 0.343 -0.979 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -2.080 -1.228 1.101 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -2.974 0.581 2.530 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.249 0.578 3.514 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.638 -1.064 1.436 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.376 -2.134 1.052 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.778 -1.580 1.274 0.00 0.00 +0.115 C ENDROOT BRANCH 1 28 ATOM 22 C LIG 1 6.920 -1.442 0.486 0.00 0.00 +0.044 C ATOM 23 C LIG 1 5.735 -0.883 -0.253 0.00 0.00 -0.034 A ATOM 24 C LIG 1 5.870 -0.294 -1.521 0.00 0.00 +0.065 A ATOM 25 C LIG 1 4.753 0.210 -2.206 0.00 0.00 -0.034 A ATOM 26 C LIG 1 4.870 0.806 -3.583 0.00 0.00 +0.044 C ATOM 27 C LIG 1 3.493 0.144 -1.585 0.00 0.00 +0.027 A ATOM 28 C LIG 1 3.317 -0.429 -0.317 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.456 -0.943 0.329 0.00 0.00 +0.027 A BRANCH 24 30 ATOM 30 C LIG 1 7.212 -0.197 -2.133 0.00 0.00 +0.337 C ATOM 31 O LIG 1 7.812 -1.142 -2.608 0.00 0.00 -0.245 OA BRANCH 30 32 ATOM 32 O LIG 1 7.689 1.063 -2.060 0.00 0.00 -0.477 OA ATOM 33 H LIG 1 7.084 1.685 -1.612 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 24 30 ENDBRANCH 1 28 BRANCH 5 34 ATOM 34 C LIG 1 -1.582 2.518 0.513 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -1.220 3.277 1.635 0.00 0.00 +0.145 A ATOM 36 F LIG 1 -0.715 2.673 2.717 0.00 0.00 -0.204 F ATOM 37 C LIG 1 -1.377 4.667 1.654 0.00 0.00 +0.076 A ATOM 38 CL LIG 1 -0.931 5.580 3.046 0.00 0.00 -0.081 Cl ATOM 39 C LIG 1 -1.899 5.330 0.547 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -2.260 4.600 -0.582 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -2.101 3.212 -0.598 0.00 0.00 +0.007 A ENDBRANCH 5 34 BRANCH 16 42 ATOM 42 C LIG 1 -2.388 -2.088 -0.037 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -2.252 -3.543 0.333 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -1.421 -4.495 -0.498 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -2.915 -4.587 -0.538 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 16 42 TORSDOF 6