REMARK Name = BDB043579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -1.753 0.891 -1.026 0.00 0.00 +0.253 C ATOM 2 C UNK 1 -1.728 1.957 0.079 0.00 0.00 +0.195 C ATOM 3 C UNK 1 -0.920 1.280 1.177 0.00 0.00 +0.177 C ATOM 4 C UNK 1 0.068 0.450 0.361 0.00 0.00 +0.162 C ATOM 5 O UNK 1 -0.697 -0.058 -0.748 0.00 0.00 -0.347 OA ENDROOT BRANCH 1 10 ATOM 6 C UNK 1 -5.970 -1.390 -0.211 0.00 0.00 +0.147 A ATOM 7 C UNK 1 -4.882 -0.900 -0.954 0.00 0.00 +0.147 A ATOM 8 N UNK 1 -4.574 -0.968 -2.296 0.00 0.00 -0.231 NA ATOM 9 C UNK 1 -3.422 -0.341 -2.404 0.00 0.00 +0.203 A ATOM 10 N UNK 1 -2.981 0.147 -1.198 0.00 0.00 -0.286 N ATOM 11 C UNK 1 -3.899 -0.219 -0.252 0.00 0.00 +0.167 A ATOM 12 N UNK 1 -3.875 0.024 1.071 0.00 0.00 -0.216 NA ATOM 13 C UNK 1 -4.958 -0.506 1.678 0.00 0.00 +0.225 A ATOM 14 N UNK 1 -5.981 -1.191 1.126 0.00 0.00 -0.219 NA BRANCH 6 15 ATOM 15 N UNK 1 -7.027 -2.087 -0.780 0.00 0.00 -0.341 N ATOM 16 H UNK 1 -7.502 -2.677 -0.110 0.00 0.00 +0.144 HD ATOM 17 H UNK 1 -6.801 -2.490 -1.684 0.00 0.00 +0.144 HD ENDBRANCH 6 15 ENDBRANCH 1 10 BRANCH 2 18 ATOM 18 O UNK 1 -1.018 3.125 -0.381 0.00 0.00 -0.385 OA ATOM 19 H UNK 1 -0.500 3.450 0.385 0.00 0.00 +0.210 HD ENDBRANCH 2 18 BRANCH 3 20 ATOM 20 O UNK 1 -0.275 2.239 2.011 0.00 0.00 -0.386 OA ATOM 21 H UNK 1 -0.944 2.566 2.641 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 4 22 ATOM 22 C UNK 1 0.673 -0.687 1.188 0.00 0.00 +0.103 C BRANCH 22 23 ATOM 23 S UNK 1 1.907 -1.697 0.286 0.00 0.00 -0.158 S BRANCH 23 24 ATOM 24 C UNK 1 3.230 -0.462 0.074 0.00 0.00 +0.071 C BRANCH 24 25 ATOM 25 C UNK 1 4.501 -1.151 -0.430 0.00 0.00 +0.040 C BRANCH 25 26 ATOM 26 C UNK 1 5.614 -0.144 -0.749 0.00 0.00 +0.161 C BRANCH 26 27 ATOM 27 N UNK 1 6.765 -0.829 -1.377 0.00 0.00 -0.318 NA ATOM 28 H UNK 1 7.231 -1.400 -0.666 0.00 0.00 +0.119 HD ATOM 29 H UNK 1 6.435 -1.476 -2.091 0.00 0.00 +0.119 HD ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C UNK 1 6.089 0.557 0.529 0.00 0.00 +0.322 C ATOM 31 O UNK 1 6.909 0.136 1.331 0.00 0.00 -0.249 OA BRANCH 30 32 ATOM 32 O UNK 1 5.466 1.734 0.745 0.00 0.00 -0.480 OA ATOM 33 H UNK 1 5.894 2.073 1.560 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 12