REMARK Name = BDB035064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.677 4.120 0.658 0.00 0.00 +0.081 S ATOM 2 O LIG 1 -0.803 4.983 -0.499 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -0.949 4.643 1.984 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -1.609 1.976 -0.768 0.00 0.00 +0.151 A ATOM 5 C LIG 1 -1.739 2.731 0.404 0.00 0.00 +0.191 A ATOM 6 C LIG 1 -2.722 2.395 1.340 0.00 0.00 +0.148 A ATOM 7 C LIG 1 -3.559 1.301 1.110 0.00 0.00 +0.064 A ATOM 8 C LIG 1 -3.411 0.532 -0.045 0.00 0.00 +0.032 A ATOM 9 C LIG 1 -2.430 0.864 -0.981 0.00 0.00 +0.064 A BRANCH 4 11 ATOM 10 C LIG 1 -1.164 2.678 -2.929 0.00 0.00 +0.277 C ATOM 11 O LIG 1 -0.619 2.266 -1.672 0.00 0.00 -0.493 OA ENDBRANCH 4 11 BRANCH 6 12 ATOM 12 O LIG 1 -2.954 3.061 2.512 0.00 0.00 -0.505 OA ATOM 13 H LIG 1 -2.248 3.725 2.678 0.00 0.00 +0.292 HD ENDBRANCH 6 12 BRANCH 8 14 ATOM 14 C LIG 1 -4.256 -0.600 -0.266 0.00 0.00 -0.061 C ATOM 15 C LIG 1 -4.963 -1.553 -0.452 0.00 0.00 -0.060 C BRANCH 15 16 ATOM 16 C LIG 1 -5.803 -2.686 -0.676 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -5.302 -3.978 -0.587 0.00 0.00 +0.127 A ATOM 18 N LIG 1 -6.043 -5.094 -0.792 0.00 0.00 -0.262 NA ATOM 19 C LIG 1 -7.346 -4.905 -1.097 0.00 0.00 +0.111 A ATOM 20 C LIG 1 -7.939 -3.656 -1.206 0.00 0.00 +0.021 A ATOM 21 C LIG 1 -7.150 -2.528 -0.991 0.00 0.00 +0.020 A ENDBRANCH 15 16 ENDBRANCH 8 14 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 N LIG 1 0.864 3.490 0.634 0.00 0.00 -0.196 N ATOM 23 H LIG 1 1.370 3.654 -0.236 0.00 0.00 +0.175 HD BRANCH 22 24 ATOM 24 C LIG 1 1.279 2.425 1.422 0.00 0.00 +0.192 A ATOM 25 C LIG 1 2.458 1.675 1.178 0.00 0.00 +0.106 A ATOM 26 C LIG 1 2.461 0.734 2.189 0.00 0.00 +0.173 A ATOM 27 C LIG 1 3.441 -0.237 2.356 0.00 0.00 +0.055 A ATOM 28 C LIG 1 4.489 -0.239 1.419 0.00 0.00 -0.019 A ATOM 29 C LIG 1 4.508 0.707 0.373 0.00 0.00 +0.052 A ATOM 30 O LIG 1 1.365 0.910 2.973 0.00 0.00 -0.353 OA ATOM 31 C LIG 1 3.499 1.678 0.229 0.00 0.00 +0.135 A ATOM 32 N LIG 1 0.620 1.974 2.492 0.00 0.00 -0.060 NA BRANCH 31 33 ATOM 33 O LIG 1 3.438 2.623 -0.759 0.00 0.00 -0.494 OA ATOM 34 C LIG 1 4.489 2.634 -1.718 0.00 0.00 +0.277 C ENDBRANCH 31 33 BRANCH 28 35 ATOM 35 C LIG 1 5.586 -1.276 1.532 0.00 0.00 +0.178 C BRANCH 35 36 ATOM 36 N LIG 1 5.125 -2.587 1.096 0.00 0.00 -0.267 N ATOM 37 N LIG 1 4.727 -3.500 2.006 0.00 0.00 -0.179 NA ATOM 38 C LIG 1 4.391 -4.559 1.266 0.00 0.00 +0.134 A ATOM 39 C LIG 1 4.586 -4.335 -0.110 0.00 0.00 +0.041 A ATOM 40 C LIG 1 5.070 -3.051 -0.190 0.00 0.00 +0.108 A ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 10