REMARK Name = BDB031424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.896 0.247 1.004 0.00 0.00 -0.275 N ATOM 2 C LIG 1 0.078 1.186 0.172 0.00 0.00 +0.121 C ATOM 3 C LIG 1 -1.186 0.347 0.020 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.155 -0.748 0.877 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -2.181 -1.680 0.984 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.319 -1.517 0.182 0.00 0.00 -0.013 A ATOM 7 C LIG 1 -3.341 -0.425 -0.721 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -2.283 0.488 -0.802 0.00 0.00 +0.130 A ATOM 9 F LIG 1 -2.365 1.488 -1.688 0.00 0.00 -0.205 F ATOM 10 C LIG 1 0.153 -0.794 1.523 0.00 0.00 +0.248 C ATOM 11 O LIG 1 0.500 -1.644 2.321 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -0.230 2.496 0.970 0.00 0.00 -0.017 A ATOM 13 C LIG 1 0.459 2.843 2.152 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.170 4.015 2.865 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.826 4.872 2.419 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.182 6.309 3.292 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.540 4.559 1.272 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.248 3.386 0.565 0.00 0.00 +0.007 A ENDBRANCH 2 12 BRANCH 2 19 ATOM 19 C LIG 1 0.752 1.397 -1.212 0.00 0.00 +0.099 C ATOM 20 C LIG 1 1.718 2.552 -1.469 0.00 0.00 +0.023 C ATOM 21 C LIG 1 2.961 2.422 -2.283 0.00 0.00 +0.010 C ATOM 22 C LIG 1 0.392 2.523 -2.170 0.00 0.00 +0.044 C BRANCH 19 23 ATOM 23 O LIG 1 1.028 0.162 -1.925 0.00 0.00 -0.385 OA ATOM 24 H LIG 1 1.954 -0.130 -1.789 0.00 0.00 +0.210 HD ENDBRANCH 19 23 ENDBRANCH 2 19 BRANCH 6 25 ATOM 25 C LIG 1 -4.494 -2.490 0.210 0.00 0.00 +0.085 C ATOM 26 C LIG 1 -4.460 -3.402 -1.020 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -4.589 -3.346 1.480 0.00 0.00 +0.046 C BRANCH 25 28 ATOM 28 O LIG 1 -5.710 -1.733 0.150 0.00 0.00 -0.385 OA ATOM 29 H LIG 1 -5.652 -1.044 0.835 0.00 0.00 +0.211 HD ENDBRANCH 25 28 ENDBRANCH 6 25 BRANCH 1 30 ATOM 30 C LIG 1 2.339 0.329 1.202 0.00 0.00 +0.166 C BRANCH 30 35 ATOM 31 C LIG 1 5.170 -3.498 -1.980 0.00 0.00 +0.067 C ATOM 32 C LIG 1 4.444 -2.537 -1.092 0.00 0.00 +0.061 A ATOM 33 N LIG 1 4.212 -1.295 -1.567 0.00 0.00 -0.154 NA ATOM 34 N LIG 1 3.550 -0.383 -0.795 0.00 0.00 -0.152 NA ATOM 35 C LIG 1 3.116 -0.716 0.441 0.00 0.00 +0.081 A ATOM 36 C LIG 1 3.342 -1.985 0.953 0.00 0.00 +0.028 A ATOM 37 C LIG 1 4.021 -2.913 0.172 0.00 0.00 +0.026 A ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 7