REMARK Name = BDB040722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.573 1.314 0.157 0.00 0.00 -0.326 N ATOM 2 C LIG 1 2.307 2.377 1.087 0.00 0.00 +0.129 C ATOM 3 C LIG 1 1.006 2.635 0.302 0.00 0.00 +0.111 C ATOM 4 C LIG 1 1.710 1.882 -0.845 0.00 0.00 +0.129 C ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 6.241 -0.755 -0.451 0.00 0.00 +0.035 A ATOM 6 C LIG 1 5.961 -0.105 0.750 0.00 0.00 +0.132 A ATOM 7 F LIG 1 6.864 -0.105 1.741 0.00 0.00 -0.205 F ATOM 8 C LIG 1 4.761 0.577 0.957 0.00 0.00 +0.062 A ATOM 9 C LIG 1 3.793 0.642 -0.050 0.00 0.00 +0.035 A ATOM 10 C LIG 1 4.063 -0.005 -1.259 0.00 0.00 +0.062 A ATOM 11 C LIG 1 5.268 -0.682 -1.449 0.00 0.00 +0.132 A ATOM 12 F LIG 1 5.489 -1.270 -2.634 0.00 0.00 -0.205 F BRANCH 5 19 ATOM 13 O LIG 1 10.740 -0.224 1.604 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 9.834 -0.604 0.868 0.00 0.00 +0.219 C ATOM 15 N LIG 1 9.204 -1.804 1.082 0.00 0.00 -0.256 N ATOM 16 H LIG 1 9.512 -2.315 1.898 0.00 0.00 +0.157 HD ATOM 17 C LIG 1 8.055 -2.269 0.491 0.00 0.00 +0.227 C ATOM 18 O LIG 1 7.469 -3.247 0.953 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 7.533 -1.499 -0.716 0.00 0.00 +0.111 C ATOM 20 C LIG 1 8.625 -0.610 -1.321 0.00 0.00 +0.027 C ATOM 21 C LIG 1 9.310 0.243 -0.266 0.00 0.00 +0.097 C ENDBRANCH 5 19 ENDBRANCH 1 9 BRANCH 3 22 ATOM 22 N LIG 1 -0.192 1.953 0.843 0.00 0.00 -0.275 N ATOM 23 H LIG 1 -0.107 1.216 1.530 0.00 0.00 +0.152 HD ATOM 24 C LIG 1 -1.410 2.041 0.241 0.00 0.00 +0.401 C ATOM 25 O LIG 1 -1.673 2.752 -0.716 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 -2.279 1.203 0.857 0.00 0.00 -0.444 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.613 1.207 0.298 0.00 0.00 +0.213 C ATOM 28 C LIG 1 -4.552 0.122 0.844 0.00 0.00 +0.155 C ATOM 29 N LIG 1 -4.971 -0.141 -0.541 0.00 0.00 -0.278 N ATOM 30 C LIG 1 -6.258 0.062 -0.995 0.00 0.00 +0.305 C ATOM 31 N LIG 1 -7.256 -0.637 -0.329 0.00 0.00 -0.285 N ATOM 32 C LIG 1 -8.636 -0.354 -0.716 0.00 0.00 +0.109 C ATOM 33 C LIG 1 -9.662 -1.163 0.078 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -9.257 -1.276 1.544 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -7.853 -1.868 1.712 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -7.040 -1.871 0.419 0.00 0.00 +0.109 C ATOM 37 O LIG 1 -6.505 0.833 -1.921 0.00 0.00 -0.252 OA ATOM 38 C LIG 1 -3.803 0.569 -1.087 0.00 0.00 +0.155 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 3 22 TORSDOF 5