REMARK Name = BDB044979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.257 0.586 -0.541 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.141 -0.463 0.060 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.607 0.061 0.170 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.711 1.505 0.703 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.378 2.192 1.055 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.876 1.763 2.446 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.337 1.881 -0.031 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.435 2.778 -0.382 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.087 -1.854 -0.583 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.326 -2.865 0.034 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.247 -4.148 -0.515 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.941 -4.444 -1.682 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.849 -6.021 -2.361 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.713 -3.467 -2.303 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.787 -2.182 -1.755 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.565 -0.848 0.935 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.247 -1.378 2.195 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.153 -2.203 2.864 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.739 -2.849 4.405 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.388 -2.506 2.299 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.723 -1.977 1.054 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.820 -1.153 0.379 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.919 0.211 -1.410 0.00 0.00 +0.105 C BRANCH 23 24 ATOM 24 C LIG 1 0.830 0.768 -2.904 0.00 0.00 -0.018 C ATOM 25 C LIG 1 -0.608 0.725 -3.457 0.00 0.00 +0.012 C ATOM 26 C LIG 1 1.686 -0.148 -3.820 0.00 0.00 +0.012 C ATOM 27 C LIG 1 1.353 2.207 -3.093 0.00 0.00 +0.012 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 2.291 0.514 -0.756 0.00 0.00 +0.208 C BRANCH 28 29 ATOM 29 S LIG 1 2.659 -0.587 0.601 0.00 0.00 +0.033 S ATOM 30 O LIG 1 1.742 -0.344 1.694 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 2.825 -1.916 0.052 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 N LIG 1 4.200 -0.046 1.104 0.00 0.00 -0.184 NA ATOM 33 C LIG 1 4.232 1.303 1.724 0.00 0.00 +0.131 C BRANCH 32 35 ATOM 34 C LIG 1 6.394 -1.106 1.419 0.00 0.00 +0.022 C ATOM 35 C LIG 1 4.960 -1.040 1.920 0.00 0.00 +0.105 C ENDBRANCH 32 35 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -1.640 3.729 1.057 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -0.634 4.573 1.813 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -0.884 5.111 2.883 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 0.565 4.699 1.210 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 0.642 4.155 0.388 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11