REMARK Name = BDB036313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.125 0.173 1.929 0.00 0.00 -0.017 A ATOM 2 C LIG 1 1.485 -0.570 3.079 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.842 -1.767 3.413 0.00 0.00 -0.010 A ATOM 4 C LIG 1 1.384 -2.349 4.609 0.00 0.00 +0.016 A ATOM 5 C LIG 1 2.394 -1.598 5.158 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.204 -2.237 2.578 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -0.621 -1.522 1.450 0.00 0.00 -0.039 A ATOM 8 S LIG 1 2.699 -0.193 4.252 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.066 -0.339 1.143 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.794 1.466 1.505 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 4.005 0.456 -1.499 0.00 0.00 +0.191 C ATOM 12 O LIG 1 4.220 1.830 -1.829 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 5.263 2.399 -1.167 0.00 0.00 +0.242 A ATOM 14 C LIG 1 5.524 2.317 0.190 0.00 0.00 +0.168 A ATOM 15 C LIG 1 6.645 2.986 0.707 0.00 0.00 +0.055 A ATOM 16 C LIG 1 7.462 3.710 -0.148 0.00 0.00 +0.061 A ATOM 17 C LIG 1 7.128 3.747 -1.488 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 8.841 4.537 0.445 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 4.500 1.472 1.345 0.00 0.00 +0.066 S ATOM 20 O LIG 1 5.056 0.143 1.485 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 4.385 2.366 2.478 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 2.985 1.334 0.627 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 6.051 3.113 -2.010 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 2.833 0.390 -0.511 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 4.803 -0.313 -3.784 0.00 0.00 +0.007 C ATOM 26 C LIG 1 3.649 -0.298 -2.790 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -1.737 -1.995 0.515 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -2.808 -0.943 0.174 0.00 0.00 -0.034 A ATOM 29 C LIG 1 -3.444 -0.100 1.122 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -3.132 -0.109 2.592 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -4.389 0.832 0.627 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -5.101 1.781 1.317 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 -5.860 2.438 0.458 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -5.633 1.918 -0.761 0.00 0.00 -0.247 N ATOM 35 C LIG 1 -6.318 2.490 -1.889 0.00 0.00 +0.175 C ATOM 36 C LIG 1 -4.721 0.892 -0.725 0.00 0.00 +0.092 A ATOM 37 C LIG 1 -4.159 0.034 -1.683 0.00 0.00 -0.017 A ATOM 38 C LIG 1 -3.188 -0.857 -1.187 0.00 0.00 +0.010 A BRANCH 37 39 ATOM 39 C LIG 1 -4.559 0.110 -3.126 0.00 0.00 +0.021 C ATOM 40 C LIG 1 -4.715 -1.155 -3.943 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -5.927 -0.367 -3.560 0.00 0.00 +0.009 C ENDBRANCH 37 39 ENDBRANCH 27 28 BRANCH 27 42 ATOM 42 C LIG 1 -2.344 -3.397 0.724 0.00 0.00 +0.133 C BRANCH 42 43 ATOM 43 C LIG 1 -3.453 -3.487 1.733 0.00 0.00 +0.306 C ATOM 44 O LIG 1 -4.637 -3.288 1.524 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -3.034 -3.860 2.956 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -3.858 -3.878 3.488 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 27 42 ENDBRANCH 7 27 TORSDOF 9