REMARK Name = BDB023772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.426 -1.054 0.224 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -3.216 -0.799 -1.157 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -2.089 -1.501 -1.548 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -1.509 -1.546 -2.777 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 -2.155 -0.826 -3.642 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -1.821 -0.706 -5.099 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -2.584 0.551 -5.505 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.782 0.579 -4.570 0.00 0.00 +0.127 C ATOM 9 N LIG 1 -3.291 -0.058 -3.379 0.00 0.00 -0.296 N ATOM 10 N LIG 1 -1.621 -2.185 -0.459 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -3.925 -0.013 -2.150 0.00 0.00 +0.264 A ATOM 12 O LIG 1 -4.968 0.594 -1.934 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -2.427 -1.925 0.625 0.00 0.00 +0.097 A ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 -5.631 1.317 2.136 0.00 0.00 +0.198 A ATOM 15 C LIG 1 -4.634 0.828 1.288 0.00 0.00 +0.176 A ATOM 16 F LIG 1 -3.815 1.673 0.640 0.00 0.00 -0.201 F ATOM 17 C LIG 1 -4.447 -0.551 1.123 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.260 -1.447 1.830 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -6.262 -0.983 2.697 0.00 0.00 +0.082 A ATOM 20 C LIG 1 -6.436 0.401 2.839 0.00 0.00 +0.174 A BRANCH 19 21 ATOM 21 C LIG 1 -7.074 -2.016 3.406 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -6.865 -3.214 3.252 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -8.062 -1.588 4.240 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -8.236 -0.597 4.378 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -8.619 -2.270 4.733 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 14 27 ATOM 26 C LIG 1 -5.258 3.610 1.601 0.00 0.00 +0.277 C ATOM 27 O LIG 1 -5.932 2.635 2.390 0.00 0.00 -0.489 OA ENDBRANCH 14 27 BRANCH 20 28 ATOM 28 O LIG 1 -7.404 0.917 3.674 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -7.319 1.891 3.592 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 1 17 BRANCH 10 30 ATOM 30 C LIG 1 -0.464 -3.063 -0.457 0.00 0.00 +0.219 C BRANCH 30 31 ATOM 31 C LIG 1 0.822 -2.325 -0.137 0.00 0.00 +0.237 C ATOM 32 N LIG 1 1.122 -1.298 -1.017 0.00 0.00 -0.283 N ATOM 33 H LIG 1 0.469 -1.148 -1.788 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 1.522 -2.689 0.805 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 2.224 -0.405 -0.968 0.00 0.00 +0.057 A ATOM 36 C LIG 1 2.354 0.562 -1.967 0.00 0.00 +0.080 A ATOM 37 CL LIG 1 1.222 0.718 -3.257 0.00 0.00 -0.080 Cl ATOM 38 C LIG 1 3.430 1.428 -1.906 0.00 0.00 +0.134 A ATOM 39 N LIG 1 4.374 1.397 -0.939 0.00 0.00 -0.239 NA ATOM 40 C LIG 1 4.265 0.468 0.034 0.00 0.00 +0.123 A ATOM 41 C LIG 1 3.190 -0.430 0.043 0.00 0.00 +0.068 A BRANCH 40 42 ATOM 42 N LIG 1 5.210 0.432 1.068 0.00 0.00 -0.310 N ATOM 43 C LIG 1 6.124 1.604 1.157 0.00 0.00 +0.086 C ATOM 44 C LIG 1 5.391 2.780 1.810 0.00 0.00 +0.029 C ATOM 45 C LIG 1 7.382 1.255 2.008 0.00 0.00 +0.106 C ATOM 46 N LIG 1 8.180 0.111 1.513 0.00 0.00 -0.302 NA ATOM 47 C LIG 1 9.295 0.549 0.678 0.00 0.00 +0.105 C ATOM 48 C LIG 1 7.329 -0.851 0.776 0.00 0.00 +0.103 C ATOM 49 C LIG 1 5.865 -0.883 1.268 0.00 0.00 +0.122 C ENDBRANCH 40 42 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 10 30 TORSDOF 8