REMARK Name = BDB045638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.869 1.511 -0.396 0.00 0.00 +0.164 A ATOM 2 S LIG 1 0.845 1.746 -0.421 0.00 0.00 -0.052 S ATOM 3 C LIG 1 1.101 0.058 -0.246 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -0.129 -0.566 -0.170 0.00 0.00 +0.129 A ATOM 5 N LIG 1 -1.234 0.257 -0.256 0.00 0.00 -0.232 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 2.448 -0.515 -0.169 0.00 0.00 -0.010 A ATOM 7 C LIG 1 3.486 -0.078 -1.001 0.00 0.00 +0.011 A ATOM 8 C LIG 1 4.762 -0.649 -0.918 0.00 0.00 +0.024 A ATOM 9 C LIG 1 5.025 -1.677 -0.007 0.00 0.00 +0.035 A ATOM 10 C LIG 1 3.998 -2.112 0.830 0.00 0.00 +0.024 A ATOM 11 C LIG 1 2.722 -1.541 0.746 0.00 0.00 +0.011 A BRANCH 9 12 ATOM 12 N LIG 1 6.336 -2.191 0.034 0.00 0.00 -0.269 N ATOM 13 H LIG 1 6.976 -1.827 -0.657 0.00 0.00 +0.156 HD ATOM 14 C LIG 1 6.756 -3.340 0.652 0.00 0.00 +0.309 C ATOM 15 N LIG 1 8.105 -3.542 0.701 0.00 0.00 -0.251 N ATOM 16 H LIG 1 8.383 -4.477 0.971 0.00 0.00 +0.158 HD ATOM 17 O LIG 1 6.019 -4.212 1.106 0.00 0.00 -0.252 OA BRANCH 15 18 ATOM 18 C LIG 1 9.148 -2.646 0.636 0.00 0.00 +0.169 A ATOM 19 N LIG 1 10.404 -3.107 0.642 0.00 0.00 -0.063 NA ATOM 20 O LIG 1 11.223 -1.997 0.583 0.00 0.00 -0.358 OA ATOM 21 C LIG 1 10.462 -0.871 0.572 0.00 0.00 +0.142 A ATOM 22 C LIG 1 9.137 -1.233 0.611 0.00 0.00 +0.091 A BRANCH 21 23 ATOM 23 C LIG 1 11.059 0.562 0.537 0.00 0.00 +0.058 C ATOM 24 C LIG 1 10.335 1.673 -0.175 0.00 0.00 +0.012 C ATOM 25 C LIG 1 10.412 1.670 1.326 0.00 0.00 +0.012 C ENDBRANCH 21 23 ENDBRANCH 15 18 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 1 26 ATOM 26 N LIG 1 -1.667 2.589 -0.509 0.00 0.00 -0.279 N ATOM 27 H LIG 1 -1.251 3.510 -0.549 0.00 0.00 +0.155 HD BRANCH 26 33 ATOM 28 C LIG 1 -5.283 1.866 -0.454 0.00 0.00 +0.127 A ATOM 29 N LIG 1 -5.745 3.126 -0.507 0.00 0.00 -0.218 NA ATOM 30 C LIG 1 -4.846 4.120 -0.532 0.00 0.00 +0.130 A ATOM 31 C LIG 1 -5.369 5.520 -0.613 0.00 0.00 +0.088 C ATOM 32 N LIG 1 -3.515 3.954 -0.534 0.00 0.00 -0.217 NA ATOM 33 C LIG 1 -3.055 2.692 -0.500 0.00 0.00 +0.130 A ATOM 34 C LIG 1 -3.920 1.618 -0.469 0.00 0.00 +0.087 A BRANCH 28 38 ATOM 35 N LIG 1 -8.403 -0.924 0.492 0.00 0.00 -0.300 NA ATOM 36 C LIG 1 -6.982 -1.317 0.636 0.00 0.00 +0.103 C ATOM 37 C LIG 1 -6.019 -0.107 0.729 0.00 0.00 +0.122 C ATOM 38 N LIG 1 -6.194 0.788 -0.435 0.00 0.00 -0.313 N ATOM 39 C LIG 1 -7.601 1.211 -0.596 0.00 0.00 +0.122 C ATOM 40 C LIG 1 -8.526 -0.024 -0.682 0.00 0.00 +0.103 C BRANCH 35 42 ATOM 41 C LIG 1 -9.393 -2.937 1.586 0.00 0.00 +0.020 C ATOM 42 C LIG 1 -9.286 -2.088 0.324 0.00 0.00 +0.081 C ENDBRANCH 35 42 ENDBRANCH 28 38 ENDBRANCH 26 33 ENDBRANCH 1 26 TORSDOF 8