REMARK Name = BDB032822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.000 0.456 -1.265 0.00 0.00 -0.282 N ATOM 2 C LIG 1 3.639 0.664 0.058 0.00 0.00 +0.248 C ATOM 3 O LIG 1 4.097 0.160 1.064 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.561 1.657 0.052 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.255 1.960 -1.272 0.00 0.00 -0.018 A ATOM 6 C LIG 1 1.253 2.869 -1.565 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.567 3.465 -0.498 0.00 0.00 +0.007 A ATOM 8 C LIG 1 0.884 3.154 0.849 0.00 0.00 -0.010 A ATOM 9 C LIG 1 1.898 2.224 1.125 0.00 0.00 +0.020 A ATOM 10 C LIG 1 3.115 1.156 -2.186 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 6.963 -4.173 -1.624 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 6.356 -3.107 -1.602 0.00 0.00 +0.219 C ATOM 13 N LIG 1 4.989 -3.064 -1.714 0.00 0.00 -0.255 N ATOM 14 H LIG 1 4.521 -3.957 -1.789 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 4.185 -1.954 -1.808 0.00 0.00 +0.240 C ATOM 16 O LIG 1 2.987 -2.078 -2.050 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 4.899 -0.595 -1.729 0.00 0.00 +0.163 C ATOM 18 C LIG 1 6.182 -0.718 -0.911 0.00 0.00 +0.041 C ATOM 19 C LIG 1 7.071 -1.776 -1.537 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 C LIG 1 0.080 3.741 1.983 0.00 0.00 +0.269 C BRANCH 20 21 ATOM 21 O LIG 1 -1.059 2.893 2.154 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.536 2.790 3.414 0.00 0.00 +0.406 C ATOM 23 N LIG 1 -2.539 1.885 3.582 0.00 0.00 -0.236 N ATOM 24 H LIG 1 -2.871 1.805 4.529 0.00 0.00 +0.160 HD ATOM 25 O LIG 1 -1.118 3.448 4.360 0.00 0.00 -0.226 OA BRANCH 23 26 ATOM 26 C LIG 1 -3.196 1.030 2.705 0.00 0.00 +0.127 A ATOM 27 N LIG 1 -4.128 0.270 3.318 0.00 0.00 -0.239 NA ATOM 28 C LIG 1 -4.842 -0.593 2.548 0.00 0.00 +0.121 A ATOM 29 C LIG 1 -4.694 -0.745 1.169 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.719 0.053 0.567 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -2.961 0.943 1.335 0.00 0.00 +0.044 A BRANCH 29 32 ATOM 32 C LIG 1 -5.524 -1.672 0.389 0.00 0.00 -0.016 A ATOM 33 C LIG 1 -5.623 -3.031 0.730 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -6.433 -3.902 -0.007 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.159 -3.428 -1.097 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.071 -2.086 -1.454 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -6.257 -1.218 -0.719 0.00 0.00 +0.008 A ENDBRANCH 29 32 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 6