REMARK Name = BDB013431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.987 1.003 0.073 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.496 2.270 -0.307 0.00 0.00 -0.046 A ATOM 3 C LIG 1 1.385 3.413 -0.713 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.894 2.478 -0.356 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -1.794 1.465 -0.020 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.329 0.201 0.351 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.058 -0.009 0.397 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.463 0.661 0.155 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 5.390 0.953 -1.465 0.00 0.00 +0.191 C ATOM 10 O LIG 1 6.012 -0.336 -1.577 0.00 0.00 -0.470 OA ATOM 11 C LIG 1 5.875 -1.148 -0.489 0.00 0.00 +0.242 A ATOM 12 C LIG 1 4.702 -1.793 -0.161 0.00 0.00 +0.167 A ATOM 13 C LIG 1 4.671 -2.618 0.969 0.00 0.00 +0.035 A ATOM 14 C LIG 1 5.827 -2.773 1.726 0.00 0.00 +0.022 A ATOM 15 C LIG 1 6.967 -2.103 1.316 0.00 0.00 +0.115 A ATOM 16 S LIG 1 3.279 -1.588 -1.155 0.00 0.00 +0.066 S ATOM 17 O LIG 1 2.186 -2.248 -0.470 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 3.623 -1.958 -2.511 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 3.004 0.080 -1.090 0.00 0.00 -0.169 NA ATOM 20 N LIG 1 7.013 -1.299 0.230 0.00 0.00 -0.220 NA ATOM 21 C LIG 1 3.907 0.936 -1.895 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 7.139 2.100 -0.000 0.00 0.00 +0.007 C ATOM 23 C LIG 1 5.668 1.724 -0.156 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 -2.272 -0.936 0.749 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -3.591 -0.966 -0.035 0.00 0.00 -0.034 A ATOM 26 C LIG 1 -3.523 -1.169 -1.433 0.00 0.00 +0.036 A ATOM 27 C LIG 1 -4.702 -1.196 -2.189 0.00 0.00 +0.117 A ATOM 28 N LIG 1 -4.895 -1.367 -3.535 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 -6.199 -1.310 -3.774 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -6.815 -1.109 -2.592 0.00 0.00 -0.243 N ATOM 31 C LIG 1 -8.248 -0.992 -2.537 0.00 0.00 +0.175 C ATOM 32 C LIG 1 -5.925 -1.032 -1.553 0.00 0.00 +0.130 A ATOM 33 C LIG 1 -6.057 -0.841 -0.173 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -4.857 -0.816 0.564 0.00 0.00 +0.052 A BRANCH 33 35 ATOM 35 O LIG 1 -7.315 -0.699 0.339 0.00 0.00 -0.493 OA ATOM 36 C LIG 1 -7.423 -0.464 1.739 0.00 0.00 +0.277 C ENDBRANCH 33 35 ENDBRANCH 24 25 BRANCH 24 37 ATOM 37 C LIG 1 -2.338 -1.101 2.282 0.00 0.00 +0.133 C BRANCH 37 38 ATOM 38 C LIG 1 -2.397 0.182 3.068 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -1.528 0.601 3.816 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -3.549 0.860 2.930 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -3.403 1.668 3.469 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 24 37 ENDBRANCH 6 24 TORSDOF 9