REMARK Name = BDB029734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.763 0.863 0.135 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.984 0.027 -0.672 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.304 0.333 -0.359 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.671 -0.094 -0.715 0.00 0.00 +0.167 C ATOM 5 N LIG 1 2.451 0.910 0.081 0.00 0.00 -0.250 N ATOM 6 C LIG 1 1.614 1.768 0.853 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.914 2.683 1.602 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.271 1.357 0.526 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.999 1.713 0.821 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.879 0.998 0.029 0.00 0.00 +0.077 A ATOM 11 C LIG 1 4.630 0.379 -1.005 0.00 0.00 +0.148 A ATOM 12 F LIG 1 4.015 -0.253 -2.016 0.00 0.00 -0.203 F ATOM 13 C LIG 1 6.025 0.432 -1.061 0.00 0.00 +0.089 A ATOM 14 C LIG 1 6.671 1.121 -0.067 0.00 0.00 +0.169 A ATOM 15 O LIG 1 8.014 1.284 0.050 0.00 0.00 -0.453 OA ATOM 16 C LIG 1 8.089 2.079 1.253 0.00 0.00 +0.466 C ATOM 17 O LIG 1 6.797 2.363 1.828 0.00 0.00 -0.453 OA ATOM 18 C LIG 1 5.975 1.738 0.942 0.00 0.00 +0.168 A ATOM 19 C LIG 1 4.594 1.698 1.016 0.00 0.00 +0.076 A ENDBRANCH 5 10 BRANCH 1 23 ATOM 20 C LIG 1 -5.918 0.984 0.340 0.00 0.00 +0.321 A ATOM 21 N LIG 1 -5.318 -0.058 0.928 0.00 0.00 -0.159 NA ATOM 22 C LIG 1 -3.971 -0.077 0.871 0.00 0.00 +0.231 A ATOM 23 C LIG 1 -3.214 0.874 0.212 0.00 0.00 +0.097 A ATOM 24 C LIG 1 -3.944 1.913 -0.327 0.00 0.00 +0.133 A ATOM 25 N LIG 1 -5.291 1.986 -0.297 0.00 0.00 -0.202 NA BRANCH 20 27 ATOM 26 C LIG 1 -7.893 2.137 -0.128 0.00 0.00 +0.280 C ATOM 27 O LIG 1 -7.293 0.966 0.410 0.00 0.00 -0.466 OA ENDBRANCH 20 27 BRANCH 22 28 ATOM 28 O LIG 1 -3.295 -1.111 1.496 0.00 0.00 -0.479 OA ATOM 29 C LIG 1 -4.140 -1.952 2.276 0.00 0.00 +0.279 C ENDBRANCH 22 28 ENDBRANCH 1 23 BRANCH 4 30 ATOM 30 C LIG 1 1.946 -1.495 -0.227 0.00 0.00 +0.018 A ATOM 31 S LIG 1 2.112 -2.780 -1.362 0.00 0.00 -0.079 S ATOM 32 C LIG 1 2.362 -3.911 -0.132 0.00 0.00 +0.078 A ATOM 33 CL LIG 1 2.624 -5.560 -0.531 0.00 0.00 -0.076 Cl ATOM 34 C LIG 1 2.324 -3.370 1.125 0.00 0.00 +0.028 A ATOM 35 C LIG 1 2.078 -1.966 1.072 0.00 0.00 +0.015 A ENDBRANCH 4 30 BRANCH 2 36 ATOM 36 C LIG 1 -1.383 -0.915 -1.712 0.00 0.00 +0.083 C ATOM 37 C LIG 1 -1.883 -2.247 -1.161 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -2.348 -0.329 -2.743 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6