REMARK Name = BDB035063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.447 -3.951 -0.745 0.00 0.00 +0.081 S ATOM 2 O LIG 1 0.519 -4.456 -2.100 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 0.600 -4.857 0.379 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 2.658 -2.403 -1.382 0.00 0.00 +0.151 A ATOM 5 C LIG 1 1.603 -2.632 -0.493 0.00 0.00 +0.191 A ATOM 6 C LIG 1 1.464 -1.804 0.630 0.00 0.00 +0.151 A ATOM 7 C LIG 1 2.325 -0.719 0.824 0.00 0.00 +0.064 A ATOM 8 C LIG 1 3.371 -0.491 -0.070 0.00 0.00 +0.032 A ATOM 9 C LIG 1 3.548 -1.344 -1.160 0.00 0.00 +0.064 A BRANCH 4 11 ATOM 10 C LIG 1 2.591 -2.676 -3.674 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.933 -3.257 -2.413 0.00 0.00 -0.493 OA ENDBRANCH 4 11 BRANCH 6 12 ATOM 12 O LIG 1 0.444 -1.998 1.528 0.00 0.00 -0.493 OA ATOM 13 C LIG 1 0.945 -2.488 2.775 0.00 0.00 +0.277 C ENDBRANCH 6 12 BRANCH 8 14 ATOM 14 C LIG 1 4.267 0.603 0.138 0.00 0.00 -0.061 C ATOM 15 C LIG 1 5.019 1.523 0.312 0.00 0.00 -0.060 C BRANCH 15 16 ATOM 16 C LIG 1 5.914 2.618 0.517 0.00 0.00 +0.043 A ATOM 17 C LIG 1 5.924 3.319 1.716 0.00 0.00 +0.127 A ATOM 18 N LIG 1 6.746 4.365 1.973 0.00 0.00 -0.262 NA ATOM 19 C LIG 1 7.596 4.723 0.986 0.00 0.00 +0.111 A ATOM 20 C LIG 1 7.661 4.086 -0.243 0.00 0.00 +0.021 A ATOM 21 C LIG 1 6.803 3.014 -0.479 0.00 0.00 +0.020 A ENDBRANCH 15 16 ENDBRANCH 8 14 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 N LIG 1 -1.054 -3.241 -0.566 0.00 0.00 -0.196 N ATOM 23 H LIG 1 -1.510 -3.447 0.322 0.00 0.00 +0.175 HD BRANCH 22 24 ATOM 24 C LIG 1 -1.476 -2.115 -1.260 0.00 0.00 +0.192 A ATOM 25 C LIG 1 -2.616 -1.351 -0.898 0.00 0.00 +0.106 A ATOM 26 C LIG 1 -2.649 -0.344 -1.842 0.00 0.00 +0.173 A ATOM 27 C LIG 1 -3.608 0.663 -1.892 0.00 0.00 +0.055 A ATOM 28 C LIG 1 -4.601 0.627 -0.900 0.00 0.00 -0.019 A ATOM 29 C LIG 1 -4.588 -0.389 0.081 0.00 0.00 +0.052 A ATOM 30 O LIG 1 -1.604 -0.494 -2.698 0.00 0.00 -0.353 OA ATOM 31 C LIG 1 -3.599 -1.389 0.109 0.00 0.00 +0.135 A ATOM 32 N LIG 1 -0.862 -1.603 -2.330 0.00 0.00 -0.060 NA BRANCH 31 33 ATOM 33 O LIG 1 -3.512 -2.395 1.033 0.00 0.00 -0.494 OA ATOM 34 C LIG 1 -4.436 -2.359 2.116 0.00 0.00 +0.277 C ENDBRANCH 31 33 BRANCH 28 35 ATOM 35 C LIG 1 -5.685 1.683 -0.876 0.00 0.00 +0.178 C BRANCH 35 36 ATOM 36 N LIG 1 -5.534 2.577 0.264 0.00 0.00 -0.267 N ATOM 37 N LIG 1 -6.231 2.350 1.399 0.00 0.00 -0.179 NA ATOM 38 C LIG 1 -5.865 3.355 2.199 0.00 0.00 +0.134 A ATOM 39 C LIG 1 -4.945 4.224 1.584 0.00 0.00 +0.041 A ATOM 40 C LIG 1 -4.753 3.697 0.329 0.00 0.00 +0.108 A ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 10