REMARK Name = BDB040707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.027 -3.229 -1.060 0.00 0.00 +0.111 C ATOM 2 C LIG 1 -1.260 -1.780 -1.531 0.00 0.00 +0.129 C ATOM 3 N LIG 1 -2.633 -1.951 -1.138 0.00 0.00 -0.326 N ATOM 4 C LIG 1 -2.317 -3.027 -0.241 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.605 -0.948 -0.968 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.715 -1.151 -0.143 0.00 0.00 +0.062 A ATOM 7 C LIG 1 -5.681 -0.155 0.012 0.00 0.00 +0.132 A ATOM 8 F LIG 1 -6.704 -0.394 0.844 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -5.592 1.067 -0.654 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -4.480 1.257 -1.476 0.00 0.00 +0.132 A ATOM 11 F LIG 1 -4.328 2.421 -2.125 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -3.505 0.274 -1.641 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 -6.615 2.174 -0.508 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -8.050 1.674 -0.403 0.00 0.00 +0.227 C ATOM 15 O LIG 1 -8.632 1.136 -1.344 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -8.675 1.813 0.813 0.00 0.00 -0.256 N ATOM 17 H LIG 1 -9.615 1.445 0.864 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 -8.110 2.155 2.015 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -8.742 2.056 3.063 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -6.664 2.586 1.986 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -6.284 3.150 0.626 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 1.441 -3.205 -0.734 0.00 0.00 +0.401 C ATOM 23 N LIG 1 0.190 -3.462 -0.262 0.00 0.00 -0.275 N ATOM 24 H LIG 1 0.159 -3.870 0.663 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 1.701 -2.730 -1.829 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 2.356 -3.546 0.205 0.00 0.00 -0.444 OA BRANCH 26 30 ATOM 27 C LIG 1 6.184 -1.423 1.193 0.00 0.00 +0.247 C ATOM 28 N LIG 1 5.391 -2.249 0.419 0.00 0.00 -0.290 N ATOM 29 C LIG 1 4.200 -1.868 -0.341 0.00 0.00 +0.154 C ATOM 30 C LIG 1 3.730 -3.329 -0.194 0.00 0.00 +0.212 C ATOM 31 C LIG 1 4.774 -3.477 0.924 0.00 0.00 +0.154 C ATOM 32 O LIG 1 6.635 -1.763 2.283 0.00 0.00 -0.270 OA BRANCH 27 36 ATOM 33 C LIG 1 7.088 2.524 -0.233 0.00 0.00 +0.120 A ATOM 34 C LIG 1 6.975 1.465 -1.139 0.00 0.00 +0.046 A ATOM 35 C LIG 1 6.683 0.172 -0.694 0.00 0.00 +0.016 A ATOM 36 C LIG 1 6.485 -0.065 0.668 0.00 0.00 +0.037 A ATOM 37 C LIG 1 6.617 0.989 1.579 0.00 0.00 +0.016 A ATOM 38 C LIG 1 6.912 2.281 1.129 0.00 0.00 +0.046 A BRANCH 33 40 ATOM 39 C LIG 1 7.537 4.838 0.076 0.00 0.00 +0.277 C ATOM 40 O LIG 1 7.377 3.733 -0.804 0.00 0.00 -0.495 OA ENDBRANCH 33 40 ENDBRANCH 27 36 ENDBRANCH 26 30 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 7