REMARK Name = BDB052195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.596 -1.356 0.077 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.147 -0.258 0.516 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -1.550 -0.330 0.601 0.00 0.00 -0.027 A ATOM 4 C LIG 1 -2.194 -1.522 0.241 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -1.455 -2.618 -0.198 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.066 -2.532 -0.279 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.956 -1.412 -0.051 0.00 0.00 -0.486 OA BRANCH 7 8 ATOM 8 C LIG 1 2.701 -0.246 0.316 0.00 0.00 +0.288 C BRANCH 8 11 ATOM 9 C LIG 1 4.608 -3.011 0.628 0.00 0.00 +0.088 C ATOM 10 C LIG 1 4.915 -1.609 0.295 0.00 0.00 +0.129 A ATOM 11 C LIG 1 4.167 -0.459 0.151 0.00 0.00 +0.120 A ATOM 12 N LIG 1 5.006 0.591 -0.170 0.00 0.00 -0.210 NA ATOM 13 C LIG 1 6.206 0.046 -0.226 0.00 0.00 +0.228 A ATOM 14 O LIG 1 6.222 -1.296 0.051 0.00 0.00 -0.440 OA BRANCH 13 15 ATOM 15 C LIG 1 7.490 0.672 -0.533 0.00 0.00 +0.037 A ATOM 16 C LIG 1 8.690 -0.057 -0.543 0.00 0.00 +0.014 A ATOM 17 C LIG 1 9.905 0.570 -0.840 0.00 0.00 +0.021 A ATOM 18 C LIG 1 9.930 1.932 -1.130 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 11.425 2.702 -1.495 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 8.752 2.673 -1.126 0.00 0.00 +0.021 A ATOM 21 C LIG 1 7.538 2.044 -0.829 0.00 0.00 +0.014 A ENDBRANCH 13 15 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -2.352 0.864 1.067 0.00 0.00 +0.147 C BRANCH 22 23 ATOM 23 N LIG 1 -3.083 1.516 -0.024 0.00 0.00 -0.252 N ATOM 24 C LIG 1 -4.423 1.285 -0.281 0.00 0.00 +0.404 C ATOM 25 O LIG 1 -5.035 1.836 -1.186 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 -4.987 0.427 0.606 0.00 0.00 -0.447 OA BRANCH 26 27 ATOM 27 C LIG 1 -6.370 0.135 0.393 0.00 0.00 +0.178 C ATOM 28 C LIG 1 -6.581 -0.880 -0.725 0.00 0.00 +0.045 C ATOM 29 C LIG 1 -7.934 -1.513 -0.416 0.00 0.00 +0.004 C ATOM 30 C LIG 1 -8.181 -1.283 1.075 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -6.924 -0.606 1.604 0.00 0.00 +0.045 C ENDBRANCH 26 27 ENDBRANCH 24 26 BRANCH 23 32 ATOM 32 C LIG 1 -2.314 2.337 -0.972 0.00 0.00 +0.231 C BRANCH 32 33 ATOM 33 C LIG 1 -2.125 3.777 -0.503 0.00 0.00 +0.322 C ATOM 34 O LIG 1 -1.362 4.568 -1.038 0.00 0.00 -0.249 OA BRANCH 33 35 ATOM 35 O LIG 1 -2.895 4.123 0.555 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 -3.504 3.396 0.790 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 11