REMARK Name = BDB052178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.657 -1.201 -0.261 0.00 0.00 -0.027 A ATOM 2 C LIG 1 0.336 -1.325 -1.245 0.00 0.00 +0.050 A ATOM 3 C LIG 1 1.420 -0.442 -1.297 0.00 0.00 +0.121 A ATOM 4 C LIG 1 1.519 0.573 -0.347 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.540 0.705 0.640 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.542 -0.174 0.684 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.830 -2.149 -0.227 0.00 0.00 +0.147 C BRANCH 7 9 ATOM 8 C LIG 1 -3.950 -0.974 0.200 0.00 0.00 +0.409 C ATOM 9 N LIG 1 -3.063 -1.533 -0.715 0.00 0.00 -0.252 N ATOM 10 O LIG 1 -3.795 -1.054 1.413 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 O LIG 1 -5.041 -0.383 -0.426 0.00 0.00 -0.411 OA BRANCH 11 16 ATOM 12 C LIG 1 -9.064 1.991 2.818 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -7.999 1.385 1.952 0.00 0.00 -0.050 A ATOM 14 C LIG 1 -8.294 0.286 1.131 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -7.298 -0.301 0.350 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -6.000 0.199 0.412 0.00 0.00 +0.133 A ATOM 17 C LIG 1 -5.687 1.295 1.214 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -6.686 1.877 1.994 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 8 11 BRANCH 9 19 ATOM 19 C LIG 1 -3.217 -1.342 -2.167 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 -4.030 -2.452 -2.827 0.00 0.00 +0.322 C ATOM 21 O LIG 1 -4.264 -2.496 -4.026 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 -4.469 -3.406 -1.973 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 -4.204 -3.208 -1.052 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 O LIG 1 2.304 -0.694 -2.310 0.00 0.00 -0.486 OA BRANCH 24 25 ATOM 25 C LIG 1 3.373 0.238 -2.525 0.00 0.00 +0.288 C BRANCH 25 26 ATOM 26 C LIG 1 4.531 0.039 -1.609 0.00 0.00 +0.120 A ATOM 27 C LIG 1 5.133 -1.131 -1.200 0.00 0.00 +0.129 A ATOM 28 C LIG 1 4.902 -2.562 -1.461 0.00 0.00 +0.088 C ATOM 29 O LIG 1 6.154 -0.806 -0.352 0.00 0.00 -0.440 OA ATOM 30 C LIG 1 6.122 0.563 -0.289 0.00 0.00 +0.228 A ATOM 31 N LIG 1 5.173 1.112 -1.024 0.00 0.00 -0.210 NA BRANCH 30 32 ATOM 32 C LIG 1 7.118 1.208 0.563 0.00 0.00 +0.037 A ATOM 33 C LIG 1 7.144 2.609 0.660 0.00 0.00 +0.014 A ATOM 34 C LIG 1 8.085 3.256 1.467 0.00 0.00 +0.021 A ATOM 35 C LIG 1 9.011 2.504 2.187 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 10.170 3.296 3.180 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 9.003 1.114 2.105 0.00 0.00 +0.021 A ATOM 38 C LIG 1 8.060 0.469 1.297 0.00 0.00 +0.014 A ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 11