REMARK Name = BDB029733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.877 0.794 -0.500 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.158 -0.192 0.196 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.153 0.102 -0.015 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.503 -0.357 0.368 0.00 0.00 +0.167 C ATOM 5 N LIG 1 -2.334 0.712 -0.271 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.548 1.627 -1.030 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.885 2.596 -1.688 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.186 1.201 -0.813 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.056 1.614 -1.150 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.748 0.815 -0.080 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -4.531 1.677 -0.866 0.00 0.00 +0.073 A ATOM 12 C LIG 1 -5.895 1.733 -0.645 0.00 0.00 +0.168 A ATOM 13 O LIG 1 -6.777 2.510 -1.330 0.00 0.00 -0.453 OA ATOM 14 C LIG 1 -8.014 2.156 -0.680 0.00 0.00 +0.466 C ATOM 15 O LIG 1 -7.849 1.180 0.371 0.00 0.00 -0.453 OA ATOM 16 C LIG 1 -6.508 0.976 0.319 0.00 0.00 +0.166 A ATOM 17 C LIG 1 -5.789 0.122 1.118 0.00 0.00 +0.051 A ATOM 18 C LIG 1 -4.404 0.045 0.914 0.00 0.00 +0.027 A ENDBRANCH 5 10 BRANCH 1 22 ATOM 19 C LIG 1 6.019 1.158 -0.788 0.00 0.00 +0.321 A ATOM 20 N LIG 1 5.496 1.246 0.441 0.00 0.00 -0.159 NA ATOM 21 C LIG 1 4.154 1.145 0.523 0.00 0.00 +0.231 A ATOM 22 C LIG 1 3.328 0.914 -0.564 0.00 0.00 +0.097 A ATOM 23 C LIG 1 3.983 0.867 -1.776 0.00 0.00 +0.133 A ATOM 24 N LIG 1 5.322 0.968 -1.919 0.00 0.00 -0.202 NA BRANCH 19 26 ATOM 25 C LIG 1 7.904 1.267 -2.160 0.00 0.00 +0.280 C ATOM 26 O LIG 1 7.392 1.260 -0.834 0.00 0.00 -0.466 OA ENDBRANCH 19 26 BRANCH 21 27 ATOM 27 O LIG 1 3.559 1.250 1.770 0.00 0.00 -0.479 OA ATOM 28 C LIG 1 4.458 1.677 2.790 0.00 0.00 +0.279 C ENDBRANCH 21 27 ENDBRANCH 1 22 BRANCH 4 29 ATOM 29 C LIG 1 -1.859 -1.721 -0.176 0.00 0.00 +0.018 A ATOM 30 S LIG 1 -1.862 -2.055 -1.870 0.00 0.00 -0.079 S ATOM 31 C LIG 1 -2.341 -3.654 -1.615 0.00 0.00 +0.078 A ATOM 32 CL LIG 1 -2.566 -4.703 -2.954 0.00 0.00 -0.076 Cl ATOM 33 C LIG 1 -2.507 -3.971 -0.293 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -2.227 -2.850 0.544 0.00 0.00 +0.015 A ENDBRANCH 4 29 BRANCH 2 35 ATOM 35 C LIG 1 1.727 -1.312 0.940 0.00 0.00 +0.083 C ATOM 36 C LIG 1 1.114 -1.484 2.329 0.00 0.00 +0.030 C ATOM 37 C LIG 1 1.694 -2.610 0.136 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6