REMARK Name = BDB038749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.664 0.659 0.652 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -3.283 0.441 0.705 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -2.429 1.266 -0.013 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.903 2.276 -0.782 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -4.234 2.520 -0.831 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -5.129 1.733 -0.113 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -1.033 1.102 0.009 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -0.291 0.224 0.787 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.636 -0.579 1.633 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.118 0.434 0.429 0.00 0.00 +0.042 A ATOM 11 C LIG 1 1.182 1.444 -0.523 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.404 1.851 -1.018 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.557 1.212 -0.541 0.00 0.00 +0.005 A ATOM 14 C LIG 1 3.501 0.161 0.413 0.00 0.00 -0.028 A ATOM 15 C LIG 1 2.242 -0.211 0.917 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -0.191 1.937 -0.833 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 4.776 -0.493 0.946 0.00 0.00 +0.110 C ATOM 18 N LIG 1 5.935 -0.288 0.045 0.00 0.00 -0.302 NA ATOM 19 H LIG 1 5.769 -0.898 -0.759 0.00 0.00 +0.123 HD ATOM 20 C LIG 1 7.178 -0.755 0.707 0.00 0.00 +0.083 C ATOM 21 C LIG 1 6.942 -1.942 1.677 0.00 0.00 +0.178 C ATOM 22 O LIG 1 5.855 -2.752 1.222 0.00 0.00 -0.376 OA ATOM 23 C LIG 1 4.615 -2.020 1.227 0.00 0.00 +0.183 C BRANCH 20 24 ATOM 24 C LIG 1 8.199 -1.161 -0.375 0.00 0.00 +0.008 C ATOM 25 C LIG 1 8.696 -0.037 -1.331 0.00 0.00 +0.005 C ATOM 26 C LIG 1 9.911 0.145 -0.405 0.00 0.00 +0.001 C ATOM 27 C LIG 1 9.681 -1.297 0.081 0.00 0.00 +0.005 C ENDBRANCH 20 24 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 29 ATOM 28 C LIG 1 -5.757 -1.587 1.136 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -5.605 -0.202 1.391 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -6.375 0.375 2.422 0.00 0.00 +0.010 A ATOM 31 C LIG 1 -7.259 -0.390 3.188 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -7.388 -1.757 2.947 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -6.636 -2.349 1.929 0.00 0.00 +0.031 A BRANCH 28 36 ATOM 34 C LIG 1 -5.908 -1.178 -1.996 0.00 0.00 +0.152 C ATOM 35 N LIG 1 -5.078 -2.092 -1.260 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -5.015 -2.302 0.096 0.00 0.00 +0.164 A ATOM 37 N LIG 1 -4.211 -3.328 0.310 0.00 0.00 -0.129 NA ATOM 38 N LIG 1 -3.709 -3.754 -0.896 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -4.235 -2.999 -1.829 0.00 0.00 +0.225 A ENDBRANCH 28 36 BRANCH 32 40 ATOM 40 C LIG 1 -8.288 -2.547 3.735 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -9.031 -3.173 4.368 0.00 0.00 -0.191 NA ENDBRANCH 32 40 ENDBRANCH 1 29 BRANCH 5 42 ATOM 42 C LIG 1 -4.723 3.673 -1.673 0.00 0.00 +0.038 C ATOM 43 C LIG 1 -4.191 3.860 -3.076 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -5.610 3.420 -2.872 0.00 0.00 +0.010 C ENDBRANCH 5 42 TORSDOF 7