REMARK Name = BDB036671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.379 3.623 -2.228 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.072 4.559 -1.963 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 10 ATOM 3 C LIG 1 2.791 -0.717 -0.145 0.00 0.00 +0.078 A ATOM 4 C LIG 1 2.283 -0.668 -1.470 0.00 0.00 +0.142 A ATOM 5 C LIG 1 1.684 0.497 -1.981 0.00 0.00 +0.062 A ATOM 6 C LIG 1 1.571 1.629 -1.152 0.00 0.00 +0.068 A ATOM 7 C LIG 1 2.082 1.542 0.131 0.00 0.00 +0.171 A ATOM 8 O LIG 1 1.904 2.725 0.773 0.00 0.00 -0.353 OA ATOM 9 N LIG 1 1.279 3.619 -0.074 0.00 0.00 -0.061 NA ATOM 10 C LIG 1 1.052 2.952 -1.212 0.00 0.00 +0.188 A ATOM 11 C LIG 1 2.685 0.411 0.677 0.00 0.00 +0.076 A BRANCH 3 12 ATOM 12 N LIG 1 3.401 -1.926 0.284 0.00 0.00 -0.297 N ATOM 13 H LIG 1 3.208 -2.660 -0.401 0.00 0.00 +0.154 HD BRANCH 12 18 ATOM 14 C LIG 1 5.801 -2.225 2.912 0.00 0.00 +0.064 A ATOM 15 N LIG 1 5.514 -3.503 2.638 0.00 0.00 -0.177 NA ATOM 16 N LIG 1 4.616 -3.419 1.642 0.00 0.00 -0.264 N ATOM 17 H LIG 1 4.245 -4.279 1.259 0.00 0.00 +0.190 HD ATOM 18 C LIG 1 4.292 -2.137 1.280 0.00 0.00 +0.119 A ATOM 19 C LIG 1 5.068 -1.337 2.087 0.00 0.00 +0.068 A BRANCH 14 21 ATOM 20 C LIG 1 6.148 -1.716 5.336 0.00 0.00 +0.010 C ATOM 21 C LIG 1 6.794 -1.881 3.969 0.00 0.00 +0.054 C ENDBRANCH 14 21 ENDBRANCH 12 18 ENDBRANCH 3 12 BRANCH 4 22 ATOM 22 O LIG 1 2.425 -1.842 -2.182 0.00 0.00 -0.493 OA ATOM 23 C LIG 1 1.977 -1.838 -3.534 0.00 0.00 +0.277 C ENDBRANCH 4 22 ENDBRANCH 1 10 BRANCH 1 24 ATOM 24 S LIG 1 -0.733 2.910 -3.261 0.00 0.00 +0.081 S ATOM 25 O LIG 1 -1.581 3.971 -3.765 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 0.020 2.097 -4.194 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 -1.745 1.888 -2.217 0.00 0.00 +0.191 A ATOM 28 C LIG 1 -2.325 2.447 -1.066 0.00 0.00 +0.151 A ATOM 29 C LIG 1 -3.075 1.624 -0.213 0.00 0.00 +0.058 A ATOM 30 C LIG 1 -3.261 0.251 -0.468 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -2.696 -0.269 -1.640 0.00 0.00 +0.058 A ATOM 32 C LIG 1 -1.968 0.542 -2.519 0.00 0.00 +0.151 A BRANCH 30 33 ATOM 33 C LIG 1 -4.037 -0.588 0.469 0.00 0.00 +0.071 A ATOM 34 N LIG 1 -5.052 0.044 1.114 0.00 0.00 -0.252 NA ATOM 35 C LIG 1 -5.808 -0.665 1.986 0.00 0.00 +0.039 A ATOM 36 C LIG 1 -6.926 0.061 2.673 0.00 0.00 +0.065 C ATOM 37 C LIG 1 -5.582 -2.009 2.253 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -4.537 -2.649 1.600 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -3.753 -1.933 0.699 0.00 0.00 +0.028 A ENDBRANCH 30 33 BRANCH 28 40 ATOM 40 O LIG 1 -2.116 3.783 -0.841 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -2.636 4.350 0.357 0.00 0.00 +0.277 C ENDBRANCH 28 40 BRANCH 32 42 ATOM 42 O LIG 1 -1.451 -0.077 -3.623 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -2.373 -0.007 -4.715 0.00 0.00 +0.277 C ENDBRANCH 32 42 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 10