REMARK Name = BDB001303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.654 0.490 0.277 0.00 0.00 -0.295 N ATOM 2 H LIG 1 2.729 0.570 -0.725 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 1.369 0.395 0.748 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.482 -0.225 -0.118 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -0.933 -0.249 0.261 0.00 0.00 +0.116 C ATOM 6 C LIG 1 -1.857 -0.383 -0.961 0.00 0.00 +0.043 C ATOM 7 C LIG 1 -1.514 -1.655 -1.774 0.00 0.00 +0.010 C ATOM 8 C LIG 1 -0.095 -2.169 -1.535 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.886 -1.037 -1.265 0.00 0.00 +0.109 C ATOM 10 O LIG 1 1.037 0.830 1.847 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 3.690 1.175 1.053 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 3.500 2.717 0.944 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 4.191 4.901 1.690 0.00 0.00 +0.101 C ATOM 14 N LIG 1 4.411 3.467 1.821 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 4.228 3.192 2.788 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 5.098 0.742 0.583 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 5.526 -0.674 1.044 0.00 0.00 -0.009 C ATOM 18 C LIG 1 7.031 -0.902 0.771 0.00 0.00 +0.003 C ATOM 19 C LIG 1 7.277 -1.661 -0.527 0.00 0.00 +0.000 C ATOM 20 C LIG 1 6.639 -3.051 -0.499 0.00 0.00 +0.000 C ATOM 21 C LIG 1 5.391 -3.124 0.382 0.00 0.00 +0.000 C ATOM 22 C LIG 1 4.659 -1.789 0.427 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 -3.386 -0.206 -0.639 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 -3.720 1.305 -0.557 0.00 0.00 -0.012 A ATOM 25 C LIG 1 -3.564 2.037 0.637 0.00 0.00 +0.052 A ATOM 26 C LIG 1 -3.844 3.408 0.714 0.00 0.00 +0.120 A ATOM 27 C LIG 1 -4.287 4.081 -0.420 0.00 0.00 +0.045 A ATOM 28 C LIG 1 -4.447 3.386 -1.617 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -4.165 2.019 -1.685 0.00 0.00 +0.007 A BRANCH 26 30 ATOM 30 O LIG 1 -3.642 3.961 1.949 0.00 0.00 -0.495 OA ATOM 31 C LIG 1 -3.898 5.353 2.082 0.00 0.00 +0.277 C ENDBRANCH 26 30 ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 O LIG 1 -4.164 -0.738 -1.725 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 -3.705 -0.524 -2.554 0.00 0.00 +0.211 HD ENDBRANCH 23 32 BRANCH 23 34 ATOM 34 C LIG 1 -3.884 -0.941 0.643 0.00 0.00 +0.040 C BRANCH 34 35 ATOM 35 C LIG 1 -3.825 -2.476 0.691 0.00 0.00 +0.005 C BRANCH 35 36 ATOM 36 C LIG 1 -4.740 -3.248 -0.263 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 -6.217 -2.877 -0.141 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 O LIG 1 -7.031 -3.758 -0.919 0.00 0.00 -0.383 OA ATOM 39 C LIG 1 -7.080 -3.393 -2.292 0.00 0.00 +0.193 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 6 23 TORSDOF 14