REMARK Name = BDB020241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.180 -0.118 0.383 0.00 0.00 +0.408 C ATOM 2 N LIG 1 2.409 0.874 0.994 0.00 0.00 -0.263 N ATOM 3 C LIG 1 1.363 1.569 0.206 0.00 0.00 +0.143 C ATOM 4 C LIG 1 0.697 2.715 0.989 0.00 0.00 +0.179 C ATOM 5 N LIG 1 0.259 2.185 2.300 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -0.806 1.275 2.487 0.00 0.00 +0.234 C ATOM 7 O LIG 1 -0.847 0.596 3.519 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 1.433 1.859 3.118 0.00 0.00 +0.127 C ATOM 9 C LIG 1 2.197 0.699 2.449 0.00 0.00 +0.130 C ATOM 10 O LIG 1 3.857 -0.927 1.010 0.00 0.00 -0.226 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.909 1.137 1.399 0.00 0.00 +0.144 C ATOM 12 C LIG 1 -2.326 -0.322 1.077 0.00 0.00 +0.015 C ATOM 13 C LIG 1 -3.227 -0.300 -0.183 0.00 0.00 +0.007 C ATOM 14 C LIG 1 -3.918 1.048 -0.412 0.00 0.00 +0.015 C ATOM 15 C LIG 1 -4.226 1.769 0.898 0.00 0.00 +0.081 C ATOM 16 N LIG 1 -3.054 2.002 1.738 0.00 0.00 -0.305 NA ATOM 17 H LIG 1 -2.737 2.974 1.619 0.00 0.00 +0.123 HD BRANCH 12 18 ATOM 18 C LIG 1 -2.989 -1.103 2.238 0.00 0.00 +0.007 C BRANCH 18 19 ATOM 19 C LIG 1 -3.280 -2.594 1.965 0.00 0.00 +0.016 C BRANCH 19 20 ATOM 20 C LIG 1 -2.060 -3.373 1.450 0.00 0.00 +0.084 C BRANCH 20 21 ATOM 21 N LIG 1 -2.271 -4.831 1.402 0.00 0.00 -0.308 NA ATOM 22 C LIG 1 -0.996 -5.500 1.113 0.00 0.00 +0.104 C ATOM 23 C LIG 1 -3.259 -5.211 0.391 0.00 0.00 +0.104 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 6 11 BRANCH 4 24 ATOM 24 C LIG 1 -0.282 3.613 0.195 0.00 0.00 +0.235 C ATOM 25 N LIG 1 0.171 4.012 -1.049 0.00 0.00 -0.309 N ATOM 26 H LIG 1 1.165 3.998 -1.230 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -1.360 3.991 0.647 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.580 4.965 -1.840 0.00 0.00 +0.146 C BRANCH 28 29 ATOM 29 C LIG 1 -0.113 6.341 -1.488 0.00 0.00 +0.007 A ATOM 30 S LIG 1 1.231 7.038 -2.295 0.00 0.00 -0.100 S ATOM 31 C LIG 1 1.111 8.479 -1.382 0.00 0.00 +0.045 A ATOM 32 C LIG 1 0.073 8.432 -0.477 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -0.632 7.197 -0.536 0.00 0.00 +0.013 A ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 1 34 ATOM 34 O LIG 1 3.074 -0.087 -1.003 0.00 0.00 -0.410 OA BRANCH 34 41 ATOM 35 C LIG 1 5.050 -4.794 -3.530 0.00 0.00 +0.044 C ATOM 36 C LIG 1 4.473 -3.571 -2.867 0.00 0.00 -0.046 A ATOM 37 C LIG 1 3.113 -3.502 -2.474 0.00 0.00 -0.026 A ATOM 38 C LIG 1 2.161 -4.645 -2.724 0.00 0.00 +0.045 C ATOM 39 C LIG 1 2.651 -2.327 -1.843 0.00 0.00 +0.086 A ATOM 40 CL LIG 1 0.987 -2.166 -1.368 0.00 0.00 -0.079 Cl ATOM 41 C LIG 1 3.533 -1.264 -1.604 0.00 0.00 +0.152 A ATOM 42 C LIG 1 4.862 -1.323 -2.009 0.00 0.00 +0.048 A ATOM 43 C LIG 1 5.328 -2.478 -2.631 0.00 0.00 +0.007 A ENDBRANCH 34 41 ENDBRANCH 1 34 TORSDOF 10