REMARK Name = BDB064620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.968 -2.169 -0.768 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.317 -1.749 -1.065 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.740 -1.108 -0.397 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.697 -2.701 -1.602 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.773 -0.951 0.254 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -2.880 -1.846 0.799 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.416 -1.861 0.668 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -0.944 -2.959 1.626 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -2.081 -3.045 2.636 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.322 -2.832 1.773 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -4.992 -1.077 0.432 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -1.943 -1.993 3.596 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -2.222 -1.155 3.168 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -3.244 0.241 -0.582 0.00 0.00 +0.165 C BRANCH 14 17 ATOM 15 C LIG 1 -5.559 1.759 -3.199 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -4.257 1.342 -2.571 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -4.390 0.788 -1.324 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -5.304 0.499 -0.983 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -3.178 1.519 -3.130 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -2.557 1.327 0.258 0.00 0.00 +0.087 C BRANCH 20 21 ATOM 21 C LIG 1 -3.212 1.581 1.581 0.00 0.00 +0.051 A ATOM 22 N LIG 1 -2.833 0.801 2.671 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 -3.516 1.178 3.732 0.00 0.00 +0.156 A ATOM 24 S LIG 1 -4.636 2.454 3.501 0.00 0.00 -0.084 S ATOM 25 C LIG 1 -4.181 2.529 1.852 0.00 0.00 +0.070 A ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 26 ATOM 26 C LIG 1 0.596 -1.381 -2.456 0.00 0.00 +0.163 C BRANCH 26 27 ATOM 27 C LIG 1 0.010 0.035 -2.629 0.00 0.00 +0.231 C ATOM 28 O LIG 1 -0.009 0.863 -1.719 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 -0.511 0.336 -3.854 0.00 0.00 -0.328 N ATOM 30 H LIG 1 -1.101 1.169 -3.832 0.00 0.00 +0.145 HD ATOM 31 H LIG 1 -0.920 -0.413 -4.398 0.00 0.00 +0.145 HD ENDBRANCH 26 27 BRANCH 26 32 ATOM 32 C LIG 1 2.083 -1.435 -2.831 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C LIG 1 3.019 -0.746 -1.864 0.00 0.00 -0.045 A ATOM 34 C LIG 1 3.628 -1.467 -0.831 0.00 0.00 +0.004 A ATOM 35 C LIG 1 4.471 -0.827 0.083 0.00 0.00 +0.009 A ATOM 36 C LIG 1 4.728 0.549 -0.009 0.00 0.00 -0.018 A ATOM 37 C LIG 1 4.117 1.262 -1.052 0.00 0.00 +0.009 A ATOM 38 C LIG 1 3.275 0.625 -1.969 0.00 0.00 +0.004 A BRANCH 36 39 ATOM 39 C LIG 1 5.606 1.225 0.960 0.00 0.00 -0.018 A ATOM 40 C LIG 1 5.167 2.357 1.666 0.00 0.00 +0.008 A ATOM 41 C LIG 1 5.997 2.999 2.589 0.00 0.00 +0.001 A ATOM 42 C LIG 1 7.283 2.519 2.821 0.00 0.00 +0.000 A ATOM 43 C LIG 1 7.739 1.398 2.132 0.00 0.00 +0.001 A ATOM 44 C LIG 1 6.907 0.757 1.210 0.00 0.00 +0.008 A ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 2 26 TORSDOF 11