REMARK Name = BDB052710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.026 -1.459 -1.186 0.00 0.00 +0.037 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -4.045 -2.319 0.180 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -3.714 -2.525 -1.166 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -2.421 -2.264 -1.674 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.197 -2.541 -3.136 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -1.415 -1.813 -0.793 0.00 0.00 -0.040 A ATOM 7 C LIG 1 -1.760 -1.613 0.563 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -3.048 -1.862 1.041 0.00 0.00 +0.009 A BRANCH 2 10 ATOM 9 C LIG 1 -6.477 -1.678 0.481 0.00 0.00 -0.040 A ATOM 10 C LIG 1 -5.404 -2.583 0.671 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -5.642 -3.793 1.352 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -6.912 -4.120 1.825 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -7.970 -3.245 1.615 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -7.757 -2.041 0.944 0.00 0.00 +0.004 A BRANCH 9 15 ATOM 15 C LIG 1 -6.287 -0.367 -0.262 0.00 0.00 +0.037 C BRANCH 15 16 ATOM 16 C LIG 1 -7.041 0.852 0.286 0.00 0.00 +0.023 C BRANCH 16 17 ATOM 17 C LIG 1 -6.638 1.206 1.719 0.00 0.00 +0.104 C BRANCH 17 20 ATOM 18 C LIG 1 -9.035 3.897 2.897 0.00 0.00 +0.109 C ATOM 19 C LIG 1 -8.559 2.510 2.564 0.00 0.00 +0.210 C ATOM 20 N LIG 1 -7.248 2.453 2.148 0.00 0.00 -0.316 N ATOM 21 H LIG 1 -6.740 3.314 1.993 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -9.297 1.533 2.639 0.00 0.00 -0.276 OA ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 2 10 ENDBRANCH 1 6 BRANCH 1 23 ATOM 23 C LIG 1 0.049 -0.049 -1.826 0.00 0.00 +0.044 C BRANCH 23 24 ATOM 24 C LIG 1 1.428 0.560 -1.946 0.00 0.00 -0.047 A ATOM 25 C LIG 1 2.013 0.757 -3.201 0.00 0.00 +0.007 A ATOM 26 C LIG 1 3.281 1.333 -3.305 0.00 0.00 +0.046 A ATOM 27 C LIG 1 3.983 1.730 -2.164 0.00 0.00 +0.121 A ATOM 28 C LIG 1 3.411 1.521 -0.910 0.00 0.00 +0.046 A ATOM 29 C LIG 1 2.140 0.946 -0.803 0.00 0.00 +0.007 A BRANCH 27 30 ATOM 30 O LIG 1 5.206 2.288 -2.413 0.00 0.00 -0.489 OA BRANCH 30 31 ATOM 31 C LIG 1 5.861 2.965 -1.340 0.00 0.00 +0.270 C BRANCH 31 32 ATOM 32 C LIG 1 6.829 2.034 -0.616 0.00 0.00 +0.270 C BRANCH 32 33 ATOM 33 O LIG 1 7.329 2.715 0.543 0.00 0.00 -0.486 OA BRANCH 33 34 ATOM 34 C LIG 1 8.521 2.173 0.954 0.00 0.00 +0.157 A ATOM 35 C LIG 1 9.725 2.761 0.545 0.00 0.00 +0.084 A ATOM 36 CL LIG 1 9.748 4.122 -0.519 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 10.948 2.251 0.995 0.00 0.00 +0.027 A ATOM 38 C LIG 1 10.983 1.148 1.859 0.00 0.00 -0.047 A ATOM 39 C LIG 1 12.291 0.617 2.370 0.00 0.00 +0.044 C ATOM 40 C LIG 1 9.775 0.584 2.292 0.00 0.00 +0.027 A ATOM 41 C LIG 1 8.551 1.097 1.849 0.00 0.00 +0.084 A ATOM 42 CL LIG 1 7.100 0.382 2.458 0.00 0.00 -0.080 Cl ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 1 43 ATOM 43 C LIG 1 0.802 -2.497 -2.036 0.00 0.00 +0.086 C BRANCH 43 44 ATOM 44 N LIG 1 0.750 -3.856 -1.494 0.00 0.00 -0.329 NA ATOM 45 H LIG 1 1.014 -3.847 -0.510 0.00 0.00 +0.118 HD ATOM 46 H LIG 1 1.429 -4.444 -1.975 0.00 0.00 +0.118 HD ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 15