REMARK Name = BDB002371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.520 1.302 1.113 0.00 0.00 +0.160 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.514 -0.017 0.479 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.147 0.168 0.438 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.676 -0.156 -0.400 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -3.258 0.635 1.214 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.053 -1.081 -0.507 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 -4.605 -2.520 0.757 0.00 0.00 +0.230 C ATOM 8 N LIG 1 -4.402 -1.439 -0.080 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -5.030 -0.655 0.059 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -3.723 -3.332 1.033 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -6.031 -2.595 1.354 0.00 0.00 +0.137 C ATOM 12 C LIG 1 -5.997 -1.916 2.723 0.00 0.00 +0.034 C BRANCH 11 14 ATOM 13 C LIG 1 -7.761 -4.223 1.964 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -6.448 -4.008 1.384 0.00 0.00 -0.309 NA ATOM 15 H LIG 1 -5.738 -4.544 1.891 0.00 0.00 +0.122 HD ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -3.013 -0.572 -1.968 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -3.898 0.656 -2.211 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -3.393 -1.689 -2.944 0.00 0.00 +0.009 C ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 0.013 2.265 0.040 0.00 0.00 +0.249 C ATOM 20 N LIG 1 0.280 3.543 0.502 0.00 0.00 -0.235 N ATOM 21 H LIG 1 0.422 3.727 1.491 0.00 0.00 +0.173 HD ATOM 22 O LIG 1 0.225 1.906 -1.122 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 N LIG 1 0.991 4.392 -0.365 0.00 0.00 -0.264 N ATOM 24 H LIG 1 1.230 3.906 -1.241 0.00 0.00 +0.170 HD BRANCH 23 25 ATOM 25 C LIG 1 0.319 5.608 -0.664 0.00 0.00 +0.044 A ATOM 26 C LIG 1 -0.611 6.207 0.197 0.00 0.00 +0.024 A ATOM 27 C LIG 1 -1.189 7.442 -0.117 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -0.820 8.112 -1.281 0.00 0.00 +0.000 A ATOM 29 C LIG 1 0.134 7.553 -2.125 0.00 0.00 +0.002 A ATOM 30 C LIG 1 0.707 6.317 -1.812 0.00 0.00 +0.024 A ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 31 ATOM 31 C LIG 1 0.565 0.865 2.109 0.00 0.00 +0.033 C BRANCH 31 32 ATOM 32 C LIG 1 1.921 0.437 1.533 0.00 0.00 +0.021 C BRANCH 32 33 ATOM 33 C LIG 1 1.898 -0.875 0.753 0.00 0.00 +0.107 C BRANCH 33 34 ATOM 34 N LIG 1 3.225 -1.262 0.336 0.00 0.00 -0.281 N ATOM 35 H LIG 1 3.594 -0.959 -0.555 0.00 0.00 +0.152 HD ATOM 36 C LIG 1 4.102 -1.911 1.149 0.00 0.00 +0.401 C ATOM 37 O LIG 1 3.871 -2.282 2.290 0.00 0.00 -0.226 OA BRANCH 36 38 ATOM 38 O LIG 1 5.274 -2.065 0.493 0.00 0.00 -0.446 OA BRANCH 38 39 ATOM 39 C LIG 1 6.276 -2.735 1.262 0.00 0.00 +0.269 C BRANCH 39 40 ATOM 40 C LIG 1 7.518 -2.838 0.415 0.00 0.00 -0.010 A ATOM 41 C LIG 1 7.616 -3.821 -0.581 0.00 0.00 +0.007 A ATOM 42 C LIG 1 8.758 -3.909 -1.379 0.00 0.00 +0.000 A ATOM 43 C LIG 1 9.809 -3.012 -1.194 0.00 0.00 +0.000 A ATOM 44 C LIG 1 9.720 -2.026 -0.213 0.00 0.00 +0.000 A ATOM 45 C LIG 1 8.577 -1.935 0.584 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 16