REMARK Name = BDB038637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.181 0.893 0.306 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.481 1.149 1.591 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -2.769 1.184 2.006 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -3.807 0.926 1.118 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.529 0.620 -0.216 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.186 0.622 -0.618 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 4.778 1.125 -0.652 0.00 0.00 -0.030 A ATOM 8 C LIG 1 3.786 1.237 0.336 0.00 0.00 +0.018 A ATOM 9 C LIG 1 2.465 1.074 -0.045 0.00 0.00 +0.045 A ATOM 10 C LIG 1 1.249 1.136 0.777 0.00 0.00 +0.253 C ATOM 11 N LIG 1 0.176 0.898 -0.084 0.00 0.00 -0.248 N ATOM 12 C LIG 1 0.615 0.682 -1.451 0.00 0.00 +0.154 C ATOM 13 O LIG 1 1.309 1.355 1.971 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 2.091 0.807 -1.353 0.00 0.00 +0.018 A ATOM 15 C LIG 1 3.053 0.697 -2.328 0.00 0.00 +0.129 A ATOM 16 F LIG 1 2.706 0.439 -3.594 0.00 0.00 -0.205 F ATOM 17 C LIG 1 4.397 0.854 -1.987 0.00 0.00 +0.043 A BRANCH 7 18 ATOM 18 C LIG 1 6.237 1.277 -0.291 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 N LIG 1 6.975 0.016 -0.313 0.00 0.00 -0.305 NA ATOM 20 H LIG 1 6.780 -0.493 -1.176 0.00 0.00 +0.123 HD BRANCH 19 21 ATOM 21 C LIG 1 6.659 -0.859 0.844 0.00 0.00 +0.190 C BRANCH 21 22 ATOM 22 C LIG 1 7.376 -2.235 0.860 0.00 0.00 +0.369 C ATOM 23 F LIG 1 6.687 -3.073 1.681 0.00 0.00 -0.174 F ATOM 24 F LIG 1 7.338 -2.803 -0.374 0.00 0.00 -0.174 F BRANCH 22 26 ATOM 25 C LIG 1 9.611 -1.564 0.454 0.00 0.00 +0.200 C ATOM 26 O LIG 1 8.716 -2.229 1.326 0.00 0.00 -0.322 OA ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 11 BRANCH 5 27 ATOM 27 C LIG 1 -4.608 0.302 -1.174 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -5.557 -0.729 -0.962 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -6.586 -0.940 -1.900 0.00 0.00 +0.031 A ATOM 30 C LIG 1 -6.674 -0.165 -3.058 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -5.735 0.841 -3.283 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -4.719 1.072 -2.350 0.00 0.00 +0.010 A BRANCH 28 33 ATOM 33 C LIG 1 -5.557 -1.583 0.227 0.00 0.00 +0.164 A ATOM 34 N LIG 1 -4.593 -2.487 0.597 0.00 0.00 -0.317 N ATOM 35 C LIG 1 -3.391 -2.858 -0.099 0.00 0.00 +0.152 C ATOM 36 C LIG 1 -5.010 -3.032 1.774 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -6.173 -2.524 2.104 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -6.524 -1.626 1.125 0.00 0.00 -0.129 NA ENDBRANCH 28 33 BRANCH 30 39 ATOM 39 C LIG 1 -7.721 -0.399 -4.008 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -8.556 -0.591 -4.790 0.00 0.00 -0.191 NA ENDBRANCH 30 39 ENDBRANCH 5 27 BRANCH 3 41 ATOM 41 C LIG 1 -3.058 1.486 3.457 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -3.629 2.832 3.844 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -2.215 2.491 4.208 0.00 0.00 +0.010 C ENDBRANCH 3 41 TORSDOF 10