REMARK Name = BDB010594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.616 0.005 -0.049 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -0.856 1.348 -0.236 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -1.924 1.370 -1.122 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -2.456 2.488 -1.640 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 -1.849 3.601 -1.218 0.00 0.00 +0.220 A ATOM 6 N LIG 1 -0.820 3.690 -0.348 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 -2.378 0.117 -1.399 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -0.310 2.554 0.182 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -1.627 -0.690 -0.692 0.00 0.00 +0.201 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -1.719 -2.043 -0.621 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -2.310 -2.668 0.586 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.575 -3.468 0.226 0.00 0.00 +0.139 C ATOM 13 C LIG 1 -4.110 -3.877 1.588 0.00 0.00 +0.033 C ATOM 14 C LIG 1 -3.781 -2.689 2.499 0.00 0.00 +0.004 C ATOM 15 O LIG 1 -3.294 -4.578 -0.621 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 -2.344 -4.228 -1.651 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -2.843 -1.772 1.699 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -2.171 -2.708 -1.875 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 -2.366 4.874 -1.763 0.00 0.00 +0.287 A ATOM 20 O LIG 1 -1.730 5.998 -1.337 0.00 0.00 -0.385 OA ATOM 21 C LIG 1 -2.382 7.006 -1.972 0.00 0.00 +0.436 A ATOM 22 O LIG 1 -2.130 8.193 -1.874 0.00 0.00 -0.221 OA ATOM 23 N LIG 1 -3.356 6.418 -2.729 0.00 0.00 -0.208 N ATOM 24 H LIG 1 -4.015 6.905 -3.322 0.00 0.00 +0.195 HD ATOM 25 N LIG 1 -3.346 5.066 -2.597 0.00 0.00 -0.127 NA ENDBRANCH 5 19 BRANCH 8 26 ATOM 26 C LIG 1 0.749 2.724 1.168 0.00 0.00 +0.004 A ATOM 27 C LIG 1 0.549 2.371 2.513 0.00 0.00 +0.030 A ATOM 28 C LIG 1 1.570 2.543 3.448 0.00 0.00 +0.042 A ATOM 29 CL LIG 1 1.313 2.075 5.083 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 2.796 3.084 3.068 0.00 0.00 +0.020 A ATOM 31 C LIG 1 3.000 3.465 1.743 0.00 0.00 +0.002 A ATOM 32 C LIG 1 1.982 3.290 0.802 0.00 0.00 +0.010 A ENDBRANCH 8 26 BRANCH 1 33 ATOM 33 C LIG 1 0.525 -0.623 0.596 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 5.561 -1.217 -1.613 0.00 0.00 +0.007 C ATOM 35 C LIG 1 4.588 -1.136 -0.436 0.00 0.00 -0.014 C ATOM 36 C LIG 1 3.781 -2.442 -0.325 0.00 0.00 +0.003 C ATOM 37 C LIG 1 2.462 -2.216 0.403 0.00 0.00 +0.005 C ATOM 38 C LIG 1 1.538 -1.260 -0.380 0.00 0.00 +0.009 C ATOM 39 C LIG 1 2.338 -0.212 -1.182 0.00 0.00 +0.005 C ATOM 40 C LIG 1 3.684 0.106 -0.537 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 5