REMARK Name = BDB049342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.403 2.307 -1.519 0.00 0.00 +0.106 C ATOM 2 N LIG 1 0.665 1.621 -0.466 0.00 0.00 -0.289 NA ATOM 3 C LIG 1 -0.832 1.567 -0.567 0.00 0.00 +0.041 C ATOM 4 C LIG 1 -1.503 2.336 -1.754 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.721 3.826 -1.489 0.00 0.00 +0.002 C ATOM 6 C LIG 1 -2.675 4.057 -0.321 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -2.640 2.929 0.707 0.00 0.00 +0.002 C ATOM 8 C LIG 1 -1.263 2.269 0.771 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -1.155 0.014 -0.602 0.00 0.00 +0.101 C ATOM 10 C LIG 1 -2.531 -0.454 -0.150 0.00 0.00 -0.009 A ATOM 11 C LIG 1 -3.210 -1.024 -1.228 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -4.480 -1.556 -1.131 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.082 -1.532 0.124 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.411 -1.001 1.236 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -6.664 -2.183 0.319 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -2.410 -1.017 -2.355 0.00 0.00 -0.284 N ATOM 17 H LIG 1 -2.650 -1.413 -3.252 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -3.123 -0.468 1.105 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -1.161 -0.479 -2.090 0.00 0.00 +0.230 C ATOM 20 O LIG 1 -0.259 -0.412 -2.909 0.00 0.00 -0.274 OA ATOM 21 C LIG 1 0.009 -0.608 0.200 0.00 0.00 +0.067 C ATOM 22 C LIG 1 1.204 0.248 -0.259 0.00 0.00 +0.122 C ENDROOT BRANCH 21 23 ATOM 23 C LIG 1 0.171 -2.120 0.119 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.342 -2.920 1.155 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.945 -2.329 2.200 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -0.233 -4.311 1.125 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -0.878 -5.268 2.404 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 0.400 -4.937 0.056 0.00 0.00 +0.023 A ATOM 29 C LIG 1 0.924 -4.165 -0.979 0.00 0.00 +0.002 A ATOM 30 C LIG 1 0.812 -2.770 -0.948 0.00 0.00 +0.007 A ENDBRANCH 21 23 BRANCH 22 31 ATOM 31 C LIG 1 2.361 0.186 0.722 0.00 0.00 +0.096 A ATOM 32 S LIG 1 2.315 1.005 2.238 0.00 0.00 -0.079 S ATOM 33 C LIG 1 3.872 0.401 2.605 0.00 0.00 +0.070 A ATOM 34 C LIG 1 4.344 -0.376 1.564 0.00 0.00 +0.059 A ATOM 35 N LIG 1 3.464 -0.503 0.498 0.00 0.00 -0.247 NA BRANCH 34 36 ATOM 36 C LIG 1 5.648 -1.101 1.501 0.00 0.00 +0.176 C BRANCH 36 37 ATOM 37 C LIG 1 6.837 -0.175 1.497 0.00 0.00 +0.311 C ATOM 38 O LIG 1 6.881 1.004 1.807 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 7.975 -0.816 1.145 0.00 0.00 -0.480 OA ATOM 40 H LIG 1 8.660 -0.116 1.187 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 22 31 TORSDOF 5