REMARK Name = BDB049460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 7.249 -2.002 -0.146 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 6.410 -1.116 -0.293 0.00 0.00 +0.218 C ATOM 3 N LIG 1 5.087 -1.341 -0.029 0.00 0.00 -0.282 N ATOM 4 H LIG 1 4.842 -2.242 0.365 0.00 0.00 +0.155 HD ATOM 5 C LIG 1 4.067 -0.403 -0.229 0.00 0.00 +0.079 A ATOM 6 C LIG 1 4.351 0.785 -0.910 0.00 0.00 -0.020 A ATOM 7 C LIG 1 3.325 1.714 -1.127 0.00 0.00 +0.029 A ATOM 8 C LIG 1 2.029 1.485 -0.644 0.00 0.00 +0.036 A ATOM 9 N LIG 1 1.027 2.447 -0.930 0.00 0.00 -0.299 N ATOM 10 H LIG 1 1.336 3.400 -0.709 0.00 0.00 +0.154 HD ATOM 11 C LIG 1 -0.343 2.291 -0.722 0.00 0.00 +0.130 A ATOM 12 N LIG 1 -1.050 3.381 -0.180 0.00 0.00 -0.199 N ATOM 13 C LIG 1 -2.418 3.288 0.080 0.00 0.00 +0.178 A ATOM 14 N LIG 1 -3.116 2.123 -0.098 0.00 0.00 -0.211 NA ATOM 15 C LIG 1 -2.479 1.089 -0.599 0.00 0.00 +0.127 A ATOM 16 N LIG 1 -3.129 -0.133 -0.683 0.00 0.00 -0.307 N ATOM 17 C LIG 1 -2.498 -1.382 -1.124 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -3.336 -2.510 -0.508 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -4.720 -1.879 -0.471 0.00 0.00 +0.058 C ATOM 20 O LIG 1 -2.938 -2.823 0.830 0.00 0.00 -0.371 OA ATOM 21 C LIG 1 -1.690 -3.507 0.935 0.00 0.00 +0.187 C ATOM 22 C LIG 1 -0.860 -2.769 1.940 0.00 0.00 -0.000 C ATOM 23 C LIG 1 0.413 -2.350 1.822 0.00 0.00 +0.011 C ATOM 24 C LIG 1 1.315 -2.522 0.634 0.00 0.00 +0.256 C ATOM 25 O LIG 1 2.570 -1.869 0.873 0.00 0.00 -0.486 OA ATOM 26 C LIG 1 -4.449 -0.418 -0.071 0.00 0.00 +0.103 C ATOM 27 C LIG 1 -2.789 4.530 0.546 0.00 0.00 +0.105 A ATOM 28 CL LIG 1 -4.322 5.058 1.033 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 -1.613 5.295 0.559 0.00 0.00 +0.157 A ATOM 30 N LIG 1 -0.547 4.614 0.133 0.00 0.00 -0.170 NA ATOM 31 C LIG 1 -1.046 1.193 -1.040 0.00 0.00 +0.087 A ATOM 32 C LIG 1 1.775 0.286 0.045 0.00 0.00 +0.070 A ATOM 33 C LIG 1 5.720 0.982 -1.499 0.00 0.00 +0.046 C ATOM 34 C LIG 1 2.771 -0.677 0.221 0.00 0.00 +0.144 A ATOM 35 C LIG 1 6.788 0.301 -0.658 0.00 0.00 +0.101 C ENDROOT BRANCH 26 36 ATOM 36 C LIG 1 -4.426 -0.242 1.465 0.00 0.00 +0.178 C BRANCH 36 37 ATOM 37 O LIG 1 -4.764 1.094 1.839 0.00 0.00 -0.393 OA ATOM 38 H LIG 1 -4.239 1.680 1.251 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 26 36 TORSDOF 2