REMARK Name = BDB052744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.893 1.300 -1.400 0.00 0.00 +0.167 A ATOM 2 C LIG 1 2.495 2.161 -2.505 0.00 0.00 +0.178 A ATOM 3 N LIG 1 1.208 2.127 -2.960 0.00 0.00 -0.302 N ATOM 4 C LIG 1 1.123 3.031 -3.982 0.00 0.00 +0.112 A ATOM 5 C LIG 1 2.389 3.571 -4.089 0.00 0.00 +0.131 A ATOM 6 C LIG 1 0.283 1.284 -2.386 0.00 0.00 +0.121 A ATOM 7 C LIG 1 0.687 0.493 -1.370 0.00 0.00 +0.090 A ATOM 8 N LIG 1 3.245 3.025 -3.160 0.00 0.00 -0.233 NA ATOM 9 N LIG 1 1.986 0.510 -0.874 0.00 0.00 -0.227 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -0.276 -0.421 -0.707 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -1.267 -1.105 -1.427 0.00 0.00 +0.034 A ATOM 12 C LIG 1 -2.164 -1.955 -0.775 0.00 0.00 +0.049 A ATOM 13 C LIG 1 -2.072 -2.153 0.602 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -1.081 -1.497 1.328 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -0.190 -0.639 0.677 0.00 0.00 +0.010 A BRANCH 12 16 ATOM 16 N LIG 1 -3.209 -2.589 -1.502 0.00 0.00 -0.216 N ATOM 17 H LIG 1 -3.558 -3.481 -1.154 0.00 0.00 +0.174 HD BRANCH 16 18 ATOM 18 S LIG 1 -4.441 -1.637 -2.160 0.00 0.00 +0.072 S ATOM 19 O LIG 1 -5.465 -2.558 -2.611 0.00 0.00 -0.150 OA ATOM 20 O LIG 1 -3.869 -0.655 -3.057 0.00 0.00 -0.150 OA BRANCH 18 21 ATOM 21 C LIG 1 -5.085 -0.779 -0.741 0.00 0.00 +0.109 A ATOM 22 C LIG 1 -4.609 0.494 -0.422 0.00 0.00 +0.032 A ATOM 23 C LIG 1 -5.129 1.159 0.690 0.00 0.00 +0.047 A ATOM 24 C LIG 1 -6.128 0.571 1.473 0.00 0.00 +0.120 A ATOM 25 C LIG 1 -6.612 -0.695 1.133 0.00 0.00 +0.047 A ATOM 26 C LIG 1 -6.095 -1.371 0.023 0.00 0.00 +0.032 A BRANCH 24 27 ATOM 27 O LIG 1 -6.544 1.333 2.529 0.00 0.00 -0.495 OA ATOM 28 C LIG 1 -7.584 0.801 3.340 0.00 0.00 +0.277 C ENDBRANCH 24 27 ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 7 10 BRANCH 1 29 ATOM 29 N LIG 1 4.202 1.379 -0.966 0.00 0.00 -0.296 N ATOM 30 H LIG 1 4.758 2.054 -1.482 0.00 0.00 +0.154 HD BRANCH 29 34 ATOM 31 C LIG 1 6.439 -0.777 1.919 0.00 0.00 +0.120 A ATOM 32 C LIG 1 6.972 0.331 1.271 0.00 0.00 +0.047 A ATOM 33 C LIG 1 6.211 1.020 0.316 0.00 0.00 +0.027 A ATOM 34 C LIG 1 4.907 0.619 -0.021 0.00 0.00 +0.033 A ATOM 35 C LIG 1 4.386 -0.490 0.648 0.00 0.00 +0.027 A ATOM 36 C LIG 1 5.143 -1.182 1.603 0.00 0.00 +0.047 A BRANCH 31 38 ATOM 37 C LIG 1 8.393 -1.168 3.214 0.00 0.00 +0.277 C ATOM 38 O LIG 1 7.065 -1.539 2.866 0.00 0.00 -0.495 OA ENDBRANCH 31 38 ENDBRANCH 29 34 ENDBRANCH 1 29 TORSDOF 8