REMARK Name = BDB049946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.323 0.334 0.223 0.00 0.00 -0.083 NA ATOM 2 C LIG 1 -3.131 1.010 0.972 0.00 0.00 +0.133 C ATOM 3 C LIG 1 -2.927 2.324 1.646 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -4.065 2.543 2.432 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -4.174 3.668 3.228 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -3.139 4.607 3.194 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -2.011 4.401 2.384 0.00 0.00 +0.001 A ATOM 8 N LIG 1 -4.945 1.474 2.363 0.00 0.00 -0.312 N ATOM 9 H LIG 1 -5.923 1.517 2.631 0.00 0.00 +0.152 HD ATOM 10 C LIG 1 -1.896 3.248 1.601 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -4.535 0.568 1.393 0.00 0.00 +0.074 C ATOM 12 C LIG 1 -5.259 -0.459 0.911 0.00 0.00 +0.069 C ATOM 13 C LIG 1 -5.073 -1.512 -0.103 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -6.228 -2.309 -0.047 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -6.439 -3.414 -0.852 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -5.439 -3.728 -1.767 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -4.280 -2.944 -1.864 0.00 0.00 +0.016 A ATOM 18 BR LIG 1 -5.651 -5.223 -2.905 0.00 0.00 -0.050 Br ATOM 19 N LIG 1 -7.122 -1.821 0.898 0.00 0.00 -0.281 N ATOM 20 H LIG 1 -8.034 -2.200 1.103 0.00 0.00 +0.155 HD ATOM 21 C LIG 1 -4.098 -1.828 -1.033 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -6.634 -0.683 1.506 0.00 0.00 +0.251 C ATOM 23 O LIG 1 -7.212 -0.001 2.336 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 24 ATOM 24 O LIG 1 -1.089 0.959 0.031 0.00 0.00 -0.392 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.267 0.108 -0.775 0.00 0.00 +0.278 C BRANCH 25 26 ATOM 26 C LIG 1 1.104 0.776 -0.934 0.00 0.00 +0.128 C BRANCH 26 30 ATOM 27 N LIG 1 4.997 -0.726 -1.660 0.00 0.00 -0.298 NA ATOM 28 C LIG 1 4.015 -1.063 -0.607 0.00 0.00 +0.100 C ATOM 29 C LIG 1 2.567 -1.197 -1.133 0.00 0.00 +0.100 C ATOM 30 N LIG 1 2.037 0.020 -1.784 0.00 0.00 -0.297 NA ATOM 31 C LIG 1 3.136 0.893 -2.251 0.00 0.00 +0.100 C ATOM 32 C LIG 1 4.374 0.098 -2.719 0.00 0.00 +0.100 C BRANCH 27 33 ATOM 33 C LIG 1 6.195 -0.073 -1.105 0.00 0.00 +0.112 C BRANCH 33 34 ATOM 34 C LIG 1 7.004 -0.958 -0.143 0.00 0.00 +0.174 C BRANCH 34 36 ATOM 35 C LIG 1 8.979 -1.018 1.143 0.00 0.00 +0.194 C ATOM 36 O LIG 1 8.164 -0.235 0.281 0.00 0.00 -0.382 OA ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 7