REMARK Name = BDB034186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.593 -0.095 0.746 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.773 0.080 -0.617 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.790 0.360 -1.218 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.472 -0.161 -1.250 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.128 -0.064 -2.585 0.00 0.00 +0.017 A ATOM 6 C LIG 1 1.810 -0.362 -2.929 0.00 0.00 +0.048 A ATOM 7 C LIG 1 0.876 -0.728 -1.940 0.00 0.00 +0.140 A ATOM 8 C LIG 1 1.264 -0.856 -0.595 0.00 0.00 +0.088 A ATOM 9 CL LIG 1 0.177 -1.394 0.628 0.00 0.00 -0.079 Cl ATOM 10 C LIG 1 2.572 -0.554 -0.261 0.00 0.00 +0.004 A ATOM 11 C LIG 1 3.266 -0.610 1.057 0.00 0.00 +0.146 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 9.556 -0.685 3.068 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 8.432 -0.502 2.608 0.00 0.00 +0.219 C ATOM 14 N LIG 1 7.726 -1.532 2.039 0.00 0.00 -0.255 N ATOM 15 H LIG 1 8.200 -2.424 1.994 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 6.422 -1.523 1.600 0.00 0.00 +0.240 C ATOM 17 O LIG 1 5.879 -2.567 1.240 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 5.683 -0.180 1.713 0.00 0.00 +0.163 C ATOM 19 C LIG 1 6.671 0.984 1.632 0.00 0.00 +0.041 C ATOM 20 C LIG 1 7.723 0.827 2.719 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 O LIG 1 -0.388 -1.038 -2.378 0.00 0.00 -0.486 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.355 0.004 -2.090 0.00 0.00 +0.191 C ATOM 23 C LIG 1 -2.675 -0.691 -1.633 0.00 0.00 +0.097 C ATOM 24 C LIG 1 -3.165 -1.623 -2.778 0.00 0.00 +0.022 C ATOM 25 C LIG 1 -2.852 -1.136 -4.197 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -2.672 0.370 -4.277 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -1.566 0.872 -3.346 0.00 0.00 +0.046 C BRANCH 23 28 ATOM 28 N LIG 1 -3.723 0.298 -1.267 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -4.860 -0.344 -0.554 0.00 0.00 +0.094 C ATOM 30 C LIG 1 -4.249 0.060 0.804 0.00 0.00 +0.047 C ATOM 31 C LIG 1 -3.389 1.037 -0.023 0.00 0.00 +0.094 C BRANCH 30 32 ATOM 32 C LIG 1 -5.191 0.626 1.951 0.00 0.00 -0.042 A ATOM 33 C LIG 1 -6.107 1.676 1.736 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -6.930 2.166 2.755 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.862 1.616 4.029 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.971 0.579 4.282 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.152 0.096 3.257 0.00 0.00 +0.004 A ENDBRANCH 30 32 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 5