REMARK Name = BDB022361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.356 0.861 -0.192 0.00 0.00 +0.042 A ATOM 2 C LIG 1 0.114 1.025 0.008 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.647 2.279 0.362 0.00 0.00 +0.054 A ATOM 4 C LIG 1 2.036 2.414 0.510 0.00 0.00 +0.028 A ATOM 5 C LIG 1 2.891 1.320 0.345 0.00 0.00 +0.025 A ATOM 6 C LIG 1 2.386 0.061 0.033 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -0.231 3.379 0.593 0.00 0.00 -0.311 N ATOM 8 C LIG 1 0.302 4.677 0.975 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -1.604 3.234 0.521 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -2.415 4.125 0.771 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 0.998 -0.070 -0.121 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -2.124 1.920 0.090 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -1.793 -0.372 -0.674 0.00 0.00 -0.336 N ATOM 14 H LIG 1 -1.165 -0.709 -1.403 0.00 0.00 +0.147 HD BRANCH 13 15 ATOM 15 C LIG 1 -3.159 -0.904 -0.868 0.00 0.00 +0.050 C ATOM 16 C LIG 1 -3.878 -0.155 -2.000 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -2.989 -2.375 -1.318 0.00 0.00 +0.033 C BRANCH 15 18 ATOM 18 C LIG 1 -3.975 -0.890 0.452 0.00 0.00 +0.184 C BRANCH 18 20 ATOM 19 C LIG 1 -6.008 -1.516 1.476 0.00 0.00 +0.194 C ATOM 20 O LIG 1 -5.253 -1.511 0.271 0.00 0.00 -0.381 OA ENDBRANCH 18 20 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 6 21 ATOM 21 N LIG 1 3.194 -1.087 -0.077 0.00 0.00 -0.313 N ATOM 22 H LIG 1 2.796 -1.794 -0.693 0.00 0.00 +0.152 HD BRANCH 21 23 ATOM 23 C LIG 1 4.460 -1.402 0.469 0.00 0.00 +0.053 A ATOM 24 C LIG 1 5.357 -2.248 -0.209 0.00 0.00 +0.110 A ATOM 25 C LIG 1 6.601 -2.478 0.364 0.00 0.00 +0.148 A ATOM 26 CL LIG 1 7.798 -3.491 -0.353 0.00 0.00 -0.061 Cl ATOM 27 N LIG 1 7.014 -1.941 1.534 0.00 0.00 -0.242 NA ATOM 28 C LIG 1 6.144 -1.135 2.168 0.00 0.00 +0.114 A ATOM 29 C LIG 1 4.882 -0.838 1.680 0.00 0.00 +0.044 A BRANCH 24 30 ATOM 30 C LIG 1 5.002 -2.854 -1.453 0.00 0.00 +0.104 C ATOM 31 N LIG 1 4.653 -3.333 -2.450 0.00 0.00 -0.191 NA ENDBRANCH 24 30 ENDBRANCH 21 23 ENDBRANCH 6 21 TORSDOF 7