REMARK Name = BDB052198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.998 -0.461 -0.502 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -0.604 -0.331 -0.370 0.00 0.00 +0.050 A ATOM 3 C LIG 1 0.249 -0.786 -1.378 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -0.294 -1.378 -2.520 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -1.675 -1.516 -2.661 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.524 -1.059 -1.655 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.923 0.032 0.588 0.00 0.00 +0.147 C BRANCH 7 9 ATOM 8 C LIG 1 -5.146 1.022 0.025 0.00 0.00 +0.404 C ATOM 9 N LIG 1 -3.773 1.127 0.132 0.00 0.00 -0.252 N ATOM 10 O LIG 1 -5.883 1.975 -0.205 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 O LIG 1 -5.592 -0.251 0.189 0.00 0.00 -0.450 OA BRANCH 11 12 ATOM 12 C LIG 1 -7.014 -0.404 0.084 0.00 0.00 +0.233 C BRANCH 12 14 ATOM 13 C LIG 1 -8.835 -2.142 0.189 0.00 0.00 +0.007 C ATOM 14 C LIG 1 -7.343 -1.878 0.284 0.00 0.00 +0.038 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 8 11 BRANCH 9 15 ATOM 15 C LIG 1 -3.177 2.455 -0.004 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 C LIG 1 -3.138 3.191 1.327 0.00 0.00 +0.322 C ATOM 17 O LIG 1 -3.219 2.706 2.444 0.00 0.00 -0.249 OA BRANCH 16 18 ATOM 18 O LIG 1 -2.925 4.516 1.176 0.00 0.00 -0.480 OA ATOM 19 H LIG 1 -2.938 4.864 2.093 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 20 ATOM 20 O LIG 1 1.615 -0.717 -1.372 0.00 0.00 -0.486 OA BRANCH 20 21 ATOM 21 C LIG 1 2.235 -0.097 -0.242 0.00 0.00 +0.288 C BRANCH 21 22 ATOM 22 C LIG 1 3.719 -0.057 -0.383 0.00 0.00 +0.120 A ATOM 23 C LIG 1 4.496 0.038 -1.519 0.00 0.00 +0.129 A ATOM 24 C LIG 1 4.216 0.117 -2.963 0.00 0.00 +0.088 C ATOM 25 O LIG 1 5.807 0.050 -1.134 0.00 0.00 -0.440 OA ATOM 26 C LIG 1 5.763 -0.034 0.233 0.00 0.00 +0.228 A ATOM 27 N LIG 1 4.540 -0.091 0.727 0.00 0.00 -0.210 NA BRANCH 26 28 ATOM 28 C LIG 1 7.044 -0.042 0.935 0.00 0.00 +0.037 A ATOM 29 C LIG 1 8.268 0.033 0.252 0.00 0.00 +0.014 A ATOM 30 C LIG 1 9.480 0.024 0.951 0.00 0.00 +0.021 A ATOM 31 C LIG 1 9.477 -0.062 2.341 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 10.967 -0.074 3.201 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 8.274 -0.138 3.039 0.00 0.00 +0.021 A ATOM 34 C LIG 1 7.064 -0.128 2.337 0.00 0.00 +0.014 A ENDBRANCH 26 28 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 12