REMARK Name = BDB011300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.564 1.530 1.143 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.044 0.889 0.015 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.236 0.521 0.320 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.354 -0.199 -0.353 0.00 0.00 +0.155 C ATOM 5 N LIG 1 -2.347 -0.177 0.769 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -1.894 0.547 1.893 0.00 0.00 +0.249 C ATOM 7 O LIG 1 -2.510 0.843 2.903 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.547 0.926 1.584 0.00 0.00 +0.060 A ATOM 9 C LIG 1 0.563 1.573 2.117 0.00 0.00 +0.041 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -0.981 -1.602 -0.807 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -1.050 -1.997 -2.165 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -1.528 -1.071 -3.252 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -0.671 -3.304 -2.523 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -0.230 -4.209 -1.560 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 0.232 -5.798 -2.029 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.160 -3.834 -0.225 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.533 -2.543 0.147 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 1 21 ATOM 18 C LIG 1 5.394 3.118 1.578 0.00 0.00 +0.321 A ATOM 19 N LIG 1 5.251 1.814 1.857 0.00 0.00 -0.159 NA ATOM 20 C LIG 1 4.006 1.315 1.711 0.00 0.00 +0.230 A ATOM 21 C LIG 1 2.918 2.058 1.281 0.00 0.00 +0.078 A ATOM 22 C LIG 1 3.194 3.390 1.050 0.00 0.00 +0.131 A ATOM 23 N LIG 1 4.418 3.942 1.175 0.00 0.00 -0.202 NA BRANCH 18 25 ATOM 24 C LIG 1 7.613 2.853 2.254 0.00 0.00 +0.280 C ATOM 25 O LIG 1 6.634 3.711 1.686 0.00 0.00 -0.466 OA ENDBRANCH 18 25 BRANCH 20 26 ATOM 26 O LIG 1 3.789 -0.023 1.995 0.00 0.00 -0.479 OA ATOM 27 C LIG 1 4.945 -0.704 2.469 0.00 0.00 +0.279 C ENDBRANCH 20 26 ENDBRANCH 1 21 BRANCH 5 28 ATOM 28 C LIG 1 -3.785 -0.400 0.595 0.00 0.00 +0.078 C ATOM 29 C LIG 1 -4.145 -1.659 -0.196 0.00 0.00 +0.025 C ATOM 30 C LIG 1 -5.655 -1.932 -0.199 0.00 0.00 +0.033 C ATOM 31 C LIG 1 -6.509 -0.661 -0.162 0.00 0.00 +0.115 C ATOM 32 C LIG 1 -5.771 0.537 -0.749 0.00 0.00 +0.033 C ATOM 33 C LIG 1 -4.473 0.849 0.005 0.00 0.00 +0.025 C BRANCH 31 34 ATOM 34 O LIG 1 -6.847 -0.386 1.194 0.00 0.00 -0.392 OA ATOM 35 H LIG 1 -7.407 0.409 1.209 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 5 28 BRANCH 2 36 ATOM 36 C LIG 1 1.689 0.633 -1.273 0.00 0.00 +0.081 C ATOM 37 C LIG 1 2.751 -0.462 -1.204 0.00 0.00 +0.030 C ATOM 38 C LIG 1 2.208 1.891 -1.968 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7