REMARK Name = BDB038575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.472 -0.995 0.345 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.212 -0.470 0.663 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.118 -0.748 -0.150 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.256 -1.512 -1.247 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -2.452 -2.059 -1.577 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -3.567 -1.818 -0.780 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.156 -0.224 0.154 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.303 -0.421 -0.620 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.485 -1.005 -1.672 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.399 0.267 0.075 0.00 0.00 +0.045 A ATOM 11 C LIG 1 1.885 0.850 1.223 0.00 0.00 +0.018 A ATOM 12 C LIG 1 2.714 1.561 2.059 0.00 0.00 +0.129 A ATOM 13 C LIG 1 4.066 1.689 1.739 0.00 0.00 +0.043 A ATOM 14 C LIG 1 4.588 1.101 0.565 0.00 0.00 -0.030 A ATOM 15 F LIG 1 2.230 2.125 3.171 0.00 0.00 -0.205 F ATOM 16 C LIG 1 3.734 0.368 -0.278 0.00 0.00 +0.018 A ATOM 17 C LIG 1 0.434 0.568 1.339 0.00 0.00 +0.154 C BRANCH 14 18 ATOM 18 C LIG 1 6.059 1.218 0.238 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 N LIG 1 6.772 0.037 0.705 0.00 0.00 -0.312 NA ATOM 20 H LIG 1 6.694 -0.042 1.716 0.00 0.00 +0.122 HD BRANCH 19 21 ATOM 21 C LIG 1 8.174 0.018 0.308 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 C LIG 1 8.980 1.019 1.077 0.00 0.00 +0.003 C ATOM 23 C LIG 1 9.260 2.394 0.521 0.00 0.00 +0.005 C ATOM 24 C LIG 1 10.365 1.380 0.601 0.00 0.00 +0.005 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 7 BRANCH 1 26 ATOM 25 C LIG 1 -5.848 -0.122 0.632 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -4.658 -0.676 1.168 0.00 0.00 -0.007 A ATOM 27 C LIG 1 -4.621 -0.952 2.551 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -5.720 -0.698 3.377 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -6.891 -0.168 2.838 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -6.954 0.113 1.472 0.00 0.00 +0.031 A BRANCH 25 33 ATOM 31 C LIG 1 -4.322 2.050 -1.081 0.00 0.00 +0.152 C ATOM 32 N LIG 1 -5.324 1.119 -1.523 0.00 0.00 -0.317 N ATOM 33 C LIG 1 -6.017 0.187 -0.789 0.00 0.00 +0.164 A ATOM 34 N LIG 1 -6.896 -0.390 -1.588 0.00 0.00 -0.129 NA ATOM 35 N LIG 1 -6.748 0.129 -2.851 0.00 0.00 -0.138 NA ATOM 36 C LIG 1 -5.799 1.032 -2.797 0.00 0.00 +0.225 A ENDBRANCH 25 33 BRANCH 29 37 ATOM 37 C LIG 1 -8.022 0.087 3.682 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -8.927 0.303 4.375 0.00 0.00 -0.191 NA ENDBRANCH 29 37 ENDBRANCH 1 26 BRANCH 5 39 ATOM 39 C LIG 1 -2.491 -2.901 -2.836 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -3.679 -2.873 -3.769 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.385 -4.110 -2.968 0.00 0.00 +0.010 C ENDBRANCH 5 39 TORSDOF 9