REMARK Name = BDB009805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.122 -1.008 -1.157 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.643 0.212 -0.491 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -3.063 0.681 -0.940 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.535 -0.016 -2.214 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -3.397 -1.541 -2.109 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -3.853 -2.146 -3.457 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.914 -1.880 -1.910 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -1.458 -2.916 -2.398 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.617 0.125 1.041 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.817 -1.082 1.733 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.805 -1.116 3.131 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.598 0.055 3.853 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.583 0.012 5.572 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.399 1.262 3.189 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.408 1.297 1.792 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.163 2.198 -1.089 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.024 2.924 -0.249 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.117 4.311 -0.360 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.168 5.184 0.686 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.363 4.996 -1.309 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.510 4.288 -2.154 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.412 2.899 -2.046 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.356 -1.270 -1.194 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 1.003 -0.753 -2.479 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.257 -0.144 -3.647 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.151 0.718 -2.807 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.170 -0.827 0.062 0.00 0.00 +0.132 C BRANCH 27 28 ATOM 28 N LIG 1 2.592 -1.287 0.117 0.00 0.00 -0.175 NA BRANCH 28 29 ATOM 29 S LIG 1 2.874 -2.946 0.042 0.00 0.00 +0.029 S ATOM 30 O LIG 1 1.759 -3.609 0.686 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 3.253 -3.267 -1.317 0.00 0.00 -0.158 OA ATOM 32 C LIG 1 4.294 -3.162 1.095 0.00 0.00 +0.215 C ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C LIG 1 3.585 -0.374 -0.485 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 5.192 1.031 2.692 0.00 0.00 +0.120 A ATOM 35 C LIG 1 4.244 0.560 1.780 0.00 0.00 +0.050 A ATOM 36 C LIG 1 4.620 0.112 0.503 0.00 0.00 -0.028 A ATOM 37 C LIG 1 5.972 0.167 0.144 0.00 0.00 +0.005 A ATOM 38 C LIG 1 6.923 0.636 1.050 0.00 0.00 +0.004 A ATOM 39 C LIG 1 6.536 1.065 2.322 0.00 0.00 +0.045 A BRANCH 34 41 ATOM 40 C LIG 1 5.602 1.892 4.870 0.00 0.00 +0.277 C ATOM 41 O LIG 1 4.677 1.425 3.896 0.00 0.00 -0.495 OA ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 42 ATOM 42 C LIG 1 -4.194 -2.195 -0.966 0.00 0.00 +0.136 C BRANCH 42 43 ATOM 43 C LIG 1 -5.670 -1.923 -1.026 0.00 0.00 +0.306 C ATOM 44 O LIG 1 -6.217 -0.880 -0.708 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -6.380 -2.960 -1.499 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -7.311 -2.651 -1.486 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 5 42 TORSDOF 13