REMARK Name = BDB038744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.811 -0.505 0.152 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.521 -0.030 0.429 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.443 -0.439 -0.351 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.624 -1.288 -1.377 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -2.851 -1.791 -1.652 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -3.956 -1.415 -0.897 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.141 0.036 -0.085 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.994 -0.296 -0.829 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.144 -0.987 -1.819 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.126 0.393 -0.193 0.00 0.00 +0.042 A ATOM 11 C LIG 1 1.650 1.112 0.897 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.515 1.860 1.676 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.873 1.871 1.332 0.00 0.00 +0.005 A ATOM 14 C LIG 1 4.358 1.137 0.223 0.00 0.00 -0.033 A ATOM 15 C LIG 1 3.461 0.385 -0.552 0.00 0.00 +0.018 A ATOM 16 C LIG 1 0.179 0.915 1.023 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.831 1.164 -0.133 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 N LIG 1 6.450 -0.166 -0.024 0.00 0.00 -0.297 NA ATOM 19 C LIG 1 7.899 -0.087 -0.351 0.00 0.00 +0.097 C ATOM 20 C LIG 1 8.205 -0.241 1.104 0.00 0.00 +0.043 C ATOM 21 C LIG 1 8.930 0.840 1.834 0.00 0.00 +0.171 C ATOM 22 O LIG 1 9.934 -0.119 2.278 0.00 0.00 -0.378 OA ATOM 23 C LIG 1 9.253 -1.194 1.564 0.00 0.00 +0.171 C ATOM 24 C LIG 1 6.762 -0.500 1.393 0.00 0.00 +0.097 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 26 ATOM 25 C LIG 1 -6.120 0.549 0.367 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -4.973 -0.051 0.944 0.00 0.00 -0.007 A ATOM 27 C LIG 1 -4.955 -0.241 2.341 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -6.033 0.142 3.145 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -7.164 0.717 2.568 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -7.207 0.913 1.186 0.00 0.00 +0.031 A BRANCH 25 33 ATOM 31 C LIG 1 -4.429 2.474 -1.487 0.00 0.00 +0.152 C ATOM 32 N LIG 1 -5.507 1.601 -1.865 0.00 0.00 -0.317 N ATOM 33 C LIG 1 -6.268 0.778 -1.071 0.00 0.00 +0.164 A ATOM 34 N LIG 1 -7.202 0.232 -1.828 0.00 0.00 -0.129 NA ATOM 35 N LIG 1 -7.024 0.659 -3.122 0.00 0.00 -0.138 NA ATOM 36 C LIG 1 -6.000 1.478 -3.128 0.00 0.00 +0.225 A ENDBRANCH 25 33 BRANCH 29 37 ATOM 37 C LIG 1 -8.274 1.104 3.388 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -9.161 1.428 4.063 0.00 0.00 -0.191 NA ENDBRANCH 29 37 ENDBRANCH 1 26 BRANCH 5 39 ATOM 39 C LIG 1 -3.001 -2.752 -2.807 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -3.246 -4.219 -2.538 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -1.924 -3.775 -3.089 0.00 0.00 +0.010 C ENDBRANCH 5 39 TORSDOF 7