REMARK Name = BDB021512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.028 -1.239 1.055 0.00 0.00 +0.124 A ATOM 2 C LIG 1 -3.053 -0.360 -0.022 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -1.873 0.036 -0.697 0.00 0.00 +0.136 A ATOM 4 O LIG 1 -2.182 0.897 -1.711 0.00 0.00 -0.490 OA ATOM 5 C LIG 1 -1.204 1.142 -2.704 0.00 0.00 +0.248 C ATOM 6 C LIG 1 -0.011 1.861 -2.111 0.00 0.00 +0.149 C ATOM 7 N LIG 1 0.995 0.900 -1.702 0.00 0.00 -0.292 N ATOM 8 C LIG 1 0.746 -0.129 -0.795 0.00 0.00 +0.250 C ATOM 9 O LIG 1 1.684 -0.817 -0.381 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -0.628 -0.439 -0.266 0.00 0.00 +0.079 A ATOM 11 C LIG 1 -0.626 -1.330 0.833 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.800 -1.721 1.482 0.00 0.00 +0.046 A ENDROOT BRANCH 1 13 ATOM 13 O LIG 1 -4.098 -1.689 1.771 0.00 0.00 -0.489 OA BRANCH 13 14 ATOM 14 C LIG 1 -5.420 -1.342 1.336 0.00 0.00 +0.261 C BRANCH 14 18 ATOM 15 C LIG 1 -8.805 -0.988 0.389 0.00 0.00 +0.105 C ATOM 16 N LIG 1 -8.394 -0.077 1.449 0.00 0.00 -0.301 NA ATOM 17 C LIG 1 -7.102 0.582 1.189 0.00 0.00 +0.119 C ATOM 18 C LIG 1 -5.878 -0.001 1.936 0.00 0.00 +0.170 C ATOM 19 O LIG 1 -6.096 -0.161 3.356 0.00 0.00 -0.371 OA ATOM 20 C LIG 1 -7.466 -0.043 3.758 0.00 0.00 +0.175 C ATOM 21 C LIG 1 -8.417 -0.729 2.770 0.00 0.00 +0.112 C ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 7 22 ATOM 22 C LIG 1 2.404 1.230 -1.987 0.00 0.00 +0.140 C BRANCH 22 23 ATOM 23 C LIG 1 3.024 2.144 -0.910 0.00 0.00 +0.146 C BRANCH 23 24 ATOM 24 O LIG 1 2.382 3.436 -0.941 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 2.542 3.821 -1.819 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 4.545 2.360 -1.107 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 5.380 1.154 -1.212 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 5.286 0.320 0.006 0.00 0.00 +0.120 C ATOM 29 C LIG 1 6.274 -0.828 0.044 0.00 0.00 -0.030 A ATOM 30 C LIG 1 7.422 -0.827 -0.765 0.00 0.00 -0.042 A ATOM 31 C LIG 1 8.333 -1.889 -0.686 0.00 0.00 +0.004 A ATOM 32 C LIG 1 8.117 -2.936 0.208 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.988 -2.934 1.023 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.633 0.282 -1.762 0.00 0.00 +0.051 C ATOM 35 C LIG 1 6.072 -1.885 0.943 0.00 0.00 +0.005 A ATOM 36 C LIG 1 6.786 1.522 -1.449 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 7 22 TORSDOF 8