REMARK Name = BDB030769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.596 3.605 0.982 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.806 2.386 0.214 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.692 1.647 -0.271 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.908 0.482 -1.022 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -0.790 -0.161 -1.603 0.00 0.00 +0.035 A ATOM 6 C LIG 1 0.529 0.266 -1.382 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.714 1.404 -0.604 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.292 -0.040 -1.218 0.00 0.00 +0.084 A ATOM 9 N LIG 1 -3.405 -1.345 -1.737 0.00 0.00 -0.337 N ATOM 10 H LIG 1 -2.602 -1.901 -1.453 0.00 0.00 +0.146 HD ATOM 11 C LIG 1 -4.600 -2.186 -1.655 0.00 0.00 +0.077 C ATOM 12 C LIG 1 -5.796 -1.609 -2.408 0.00 0.00 +0.063 C ATOM 13 C LIG 1 -5.898 -0.094 -2.384 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -5.664 0.434 -1.084 0.00 0.00 -0.485 OA ATOM 15 C LIG 1 -4.328 0.754 -0.860 0.00 0.00 +0.207 A ATOM 16 C LIG 1 -0.377 2.086 -0.057 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -4.109 2.042 -0.117 0.00 0.00 +0.295 A ATOM 18 O LIG 1 -5.081 2.736 0.190 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -4.903 -2.523 -0.214 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -5.432 -3.887 0.161 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -4.033 -3.497 0.545 0.00 0.00 +0.005 C ENDBRANCH 11 19 BRANCH 6 22 ATOM 22 N LIG 1 1.585 -0.412 -2.021 0.00 0.00 -0.298 N ATOM 23 H LIG 1 1.293 -1.264 -2.490 0.00 0.00 +0.154 HD BRANCH 22 24 ATOM 24 C LIG 1 2.960 -0.487 -1.675 0.00 0.00 +0.147 A ATOM 25 C LIG 1 3.845 -1.083 -2.561 0.00 0.00 +0.099 A ATOM 26 CL LIG 1 3.360 -1.798 -4.048 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 5.164 -1.094 -2.180 0.00 0.00 +0.137 A ATOM 28 N LIG 1 5.609 -0.568 -1.022 0.00 0.00 -0.221 NA ATOM 29 C LIG 1 4.703 -0.006 -0.208 0.00 0.00 +0.220 A ATOM 30 N LIG 1 3.397 0.047 -0.515 0.00 0.00 -0.198 NA BRANCH 29 31 ATOM 31 N LIG 1 5.128 0.546 0.980 0.00 0.00 -0.299 N ATOM 32 C LIG 1 6.547 0.534 1.304 0.00 0.00 +0.114 C ATOM 33 C LIG 1 6.831 1.606 2.343 0.00 0.00 +0.094 C ATOM 34 C LIG 1 6.005 1.361 3.590 0.00 0.00 +0.252 C ATOM 35 F LIG 1 6.750 0.664 4.491 0.00 0.00 -0.206 F ATOM 36 F LIG 1 5.746 2.562 4.178 0.00 0.00 -0.206 F ATOM 37 C LIG 1 4.701 0.619 3.374 0.00 0.00 +0.094 C ATOM 38 C LIG 1 4.145 0.915 1.992 0.00 0.00 +0.114 C ENDBRANCH 29 31 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 4