REMARK Name = BDB045720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.524 2.240 -0.127 0.00 0.00 -0.269 N ATOM 2 H LIG 1 0.399 2.017 -0.454 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 -1.458 1.229 -0.185 0.00 0.00 +0.306 C ATOM 4 N LIG 1 -0.924 -0.047 -0.385 0.00 0.00 -0.285 N ATOM 5 O LIG 1 -2.672 1.392 -0.081 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -0.995 6.365 0.735 0.00 0.00 -0.045 A ATOM 7 C LIG 1 -2.083 5.495 0.879 0.00 0.00 +0.006 A ATOM 8 C LIG 1 -1.957 4.128 0.601 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -0.741 3.603 0.167 0.00 0.00 +0.035 A ATOM 10 C LIG 1 0.352 4.467 0.028 0.00 0.00 +0.023 A ATOM 11 C LIG 1 0.227 5.833 0.305 0.00 0.00 +0.006 A BRANCH 6 13 ATOM 12 C LIG 1 -0.946 8.701 -0.208 0.00 0.00 +0.012 C ATOM 13 C LIG 1 -1.162 7.843 1.041 0.00 0.00 +0.013 C ATOM 14 C LIG 1 -0.240 8.292 2.178 0.00 0.00 +0.012 C ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 4 15 ATOM 15 C LIG 1 -1.870 -1.154 -0.555 0.00 0.00 +0.114 C BRANCH 15 16 ATOM 16 C LIG 1 -2.343 -1.724 0.787 0.00 0.00 +0.054 C BRANCH 16 17 ATOM 17 C LIG 1 -3.305 -2.869 0.598 0.00 0.00 -0.046 A ATOM 18 C LIG 1 -4.663 -2.619 0.374 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -5.557 -3.676 0.181 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -5.118 -5.009 0.201 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -3.752 -5.249 0.420 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -2.855 -4.194 0.615 0.00 0.00 +0.004 A BRANCH 20 23 ATOM 23 C LIG 1 -6.062 -6.122 0.002 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -5.838 -7.094 -0.987 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -6.734 -8.149 -1.177 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -7.870 -8.252 -0.378 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.111 -7.299 0.609 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -7.215 -6.244 0.796 0.00 0.00 +0.008 A ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 4 15 BRANCH 4 29 ATOM 29 C LIG 1 0.499 -0.399 -0.334 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 C LIG 1 1.137 -0.371 -1.728 0.00 0.00 +0.054 C BRANCH 30 31 ATOM 31 C LIG 1 2.633 -0.556 -1.665 0.00 0.00 -0.046 A ATOM 32 C LIG 1 3.186 -1.821 -1.436 0.00 0.00 +0.005 A ATOM 33 C LIG 1 4.572 -1.983 -1.356 0.00 0.00 +0.015 A ATOM 34 C LIG 1 5.424 -0.884 -1.493 0.00 0.00 +0.009 A ATOM 35 C LIG 1 4.876 0.375 -1.744 0.00 0.00 +0.015 A ATOM 36 C LIG 1 3.490 0.540 -1.821 0.00 0.00 +0.005 A BRANCH 34 37 ATOM 37 S LIG 1 7.187 -1.139 -1.385 0.00 0.00 -0.108 S BRANCH 37 38 ATOM 38 C LIG 1 7.598 -0.352 0.255 0.00 0.00 +0.112 C ATOM 39 C LIG 1 9.040 -0.753 0.594 0.00 0.00 +0.034 C ATOM 40 C LIG 1 6.660 -0.843 1.364 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 C LIG 1 7.558 1.176 0.134 0.00 0.00 +0.321 C ATOM 42 O LIG 1 7.211 1.932 1.030 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 O LIG 1 7.998 1.652 -1.060 0.00 0.00 -0.480 OA ATOM 44 H LIG 1 8.194 0.922 -1.685 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 13