REMARK Name = BDB011394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.597 -0.710 0.429 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.616 0.079 -0.193 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.593 -0.476 0.113 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.034 -0.217 -0.173 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.637 -1.446 0.451 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.664 -2.251 1.096 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.798 -3.289 1.721 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.403 -1.613 0.841 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.960 -1.768 1.075 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.006 -1.740 0.404 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.903 -1.090 -0.653 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.428 -0.425 -1.573 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.278 -1.320 -0.542 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -7.175 -0.711 -1.514 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.806 -2.212 0.371 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -6.020 -2.854 1.239 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.676 -3.971 2.371 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.603 -2.595 1.258 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.546 1.056 0.491 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.425 1.269 1.877 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -2.908 2.439 2.459 0.00 0.00 +0.142 A ATOM 22 F LIG 1 -2.768 2.602 3.783 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.523 3.417 1.683 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -4.122 4.862 2.399 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -3.658 3.224 0.310 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -3.174 2.052 -0.280 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 27 C LIG 1 3.844 -0.687 -0.711 0.00 0.00 +0.228 A ATOM 28 C LIG 1 3.034 -0.446 0.382 0.00 0.00 +0.078 A ATOM 29 C LIG 1 3.705 0.057 1.471 0.00 0.00 +0.129 A ATOM 30 N LIG 1 5.028 0.322 1.487 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 5.735 0.067 0.373 0.00 0.00 +0.220 A ATOM 32 N LIG 1 5.169 -0.435 -0.737 0.00 0.00 -0.179 NA BRANCH 31 33 ATOM 33 N LIG 1 7.100 0.361 0.358 0.00 0.00 -0.306 N ATOM 34 C LIG 1 7.861 -0.361 -0.649 0.00 0.00 +0.132 C ATOM 35 C LIG 1 7.704 0.478 1.676 0.00 0.00 +0.132 C ENDBRANCH 31 33 BRANCH 27 37 ATOM 36 C LIG 1 4.158 -1.468 -2.904 0.00 0.00 +0.279 C ATOM 37 O LIG 1 3.241 -1.195 -1.850 0.00 0.00 -0.479 OA ENDBRANCH 27 37 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 0.887 1.267 -1.005 0.00 0.00 +0.081 C ATOM 39 C LIG 1 0.107 1.308 -2.318 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.728 2.556 -0.201 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6