REMARK Name = BDB007225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.519 0.824 0.650 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -5.786 0.563 2.003 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -4.723 0.255 2.856 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -3.401 0.239 2.381 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -2.265 -0.125 3.281 0.00 0.00 +0.132 C ATOM 6 C LIG 1 -0.943 0.523 2.918 0.00 0.00 +0.225 C ATOM 7 N LIG 1 -0.654 0.698 1.556 0.00 0.00 -0.260 N ATOM 8 C LIG 1 -1.701 0.474 0.525 0.00 0.00 +0.142 C ATOM 9 O LIG 1 -0.187 0.825 3.847 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.131 0.521 1.044 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -4.200 0.825 0.184 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -1.450 -0.791 -0.304 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -1.594 -0.748 -1.704 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.387 -1.891 -2.480 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.034 -3.089 -1.867 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.779 -4.496 -2.824 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.887 -3.155 -0.485 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.096 -2.012 0.293 0.00 0.00 +0.007 A ENDBRANCH 8 12 BRANCH 7 19 ATOM 19 C LIG 1 0.691 1.025 1.106 0.00 0.00 +0.037 A ATOM 20 C LIG 1 0.940 1.567 -0.167 0.00 0.00 +0.024 A ATOM 21 C LIG 1 2.241 1.852 -0.613 0.00 0.00 +0.007 A ATOM 22 C LIG 1 3.348 1.594 0.199 0.00 0.00 -0.030 A ATOM 23 C LIG 1 3.118 1.049 1.465 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.817 0.768 1.904 0.00 0.00 +0.024 A BRANCH 22 25 ATOM 25 C LIG 1 4.761 1.909 -0.290 0.00 0.00 +0.084 C ATOM 26 C LIG 1 5.262 3.131 0.501 0.00 0.00 +0.029 C BRANCH 25 27 ATOM 27 N LIG 1 5.656 0.725 -0.190 0.00 0.00 -0.293 NA ATOM 28 C LIG 1 5.200 -0.357 -1.103 0.00 0.00 +0.104 C ATOM 29 C LIG 1 6.083 -1.614 -1.032 0.00 0.00 +0.123 C ATOM 30 N LIG 1 7.501 -1.317 -1.224 0.00 0.00 -0.299 N ATOM 31 C LIG 1 8.317 -2.350 -1.670 0.00 0.00 +0.213 C ATOM 32 O LIG 1 7.873 -3.429 -2.063 0.00 0.00 -0.276 OA ATOM 33 C LIG 1 9.803 -2.094 -1.681 0.00 0.00 +0.109 C ATOM 34 C LIG 1 7.994 -0.185 -0.440 0.00 0.00 +0.123 C ATOM 35 C LIG 1 7.064 1.043 -0.511 0.00 0.00 +0.104 C ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 7 19 BRANCH 2 36 ATOM 36 O LIG 1 -7.103 0.614 2.381 0.00 0.00 -0.491 OA ATOM 37 C LIG 1 -7.399 0.449 3.760 0.00 0.00 +0.277 C ENDBRANCH 2 36 BRANCH 1 38 ATOM 38 O LIG 1 -6.580 1.143 -0.160 0.00 0.00 -0.485 OA BRANCH 38 39 ATOM 39 C LIG 1 -6.604 0.501 -1.443 0.00 0.00 +0.170 C ATOM 40 C LIG 1 -6.441 1.581 -2.511 0.00 0.00 +0.052 C BRANCH 39 42 ATOM 41 C LIG 1 -8.141 -1.364 -0.648 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -7.961 -0.201 -1.613 0.00 0.00 +0.041 C ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 8