REMARK Name = BDB044067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.727 -0.257 -1.456 0.00 0.00 -0.021 A ATOM 2 C LIG 1 -2.405 -0.103 -0.104 0.00 0.00 +0.011 A ATOM 3 C LIG 1 -1.343 -0.819 0.460 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.574 -1.690 -0.313 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.877 -1.837 -1.664 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.942 -1.122 -2.230 0.00 0.00 +0.011 A ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -7.382 1.307 1.020 0.00 0.00 +0.079 A ATOM 8 C LIG 1 -6.598 1.261 -0.119 0.00 0.00 +0.152 A ATOM 9 O LIG 1 -5.359 0.677 -0.246 0.00 0.00 -0.451 OA ATOM 10 C LIG 1 -4.961 0.886 -1.559 0.00 0.00 +0.176 C ATOM 11 C LIG 1 -6.011 1.619 -2.312 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -6.026 1.962 -3.474 0.00 0.00 -0.283 OA ATOM 13 C LIG 1 -3.810 0.487 -2.117 0.00 0.00 +0.058 C ATOM 14 C LIG 1 -7.048 1.828 -1.310 0.00 0.00 +0.068 A ATOM 15 C LIG 1 -8.273 2.454 -1.429 0.00 0.00 +0.015 A ATOM 16 C LIG 1 -9.074 2.511 -0.287 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -8.633 1.946 0.928 0.00 0.00 +0.017 A BRANCH 7 21 ATOM 18 N LIG 1 -7.835 0.223 3.143 0.00 0.00 -0.325 N ATOM 19 H LIG 1 -8.770 -0.007 2.838 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 -7.476 -0.271 3.951 0.00 0.00 +0.145 HD ATOM 21 C LIG 1 -6.893 0.737 2.295 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -5.705 0.709 2.582 0.00 0.00 -0.270 OA ENDBRANCH 7 21 ENDBRANCH 1 13 BRANCH 4 23 ATOM 23 O LIG 1 0.431 -2.314 0.369 0.00 0.00 -0.491 OA BRANCH 23 24 ATOM 24 C LIG 1 1.280 -3.229 -0.327 0.00 0.00 +0.244 C BRANCH 24 25 ATOM 25 C LIG 1 2.424 -2.520 -1.083 0.00 0.00 +0.125 C BRANCH 25 26 ATOM 26 N LIG 1 3.575 -2.137 -0.240 0.00 0.00 -0.296 NA ATOM 27 C LIG 1 4.693 -1.603 -1.057 0.00 0.00 +0.103 C ATOM 28 C LIG 1 4.867 -0.069 -1.000 0.00 0.00 +0.120 C ATOM 29 N LIG 1 5.098 0.394 0.382 0.00 0.00 -0.327 N ATOM 30 C LIG 1 4.376 -0.388 1.419 0.00 0.00 +0.120 C ATOM 31 C LIG 1 3.184 -1.170 0.817 0.00 0.00 +0.103 C BRANCH 29 32 ATOM 32 C LIG 1 6.372 0.807 0.787 0.00 0.00 +0.030 A ATOM 33 C LIG 1 7.556 0.428 0.134 0.00 0.00 +0.026 A ATOM 34 C LIG 1 8.807 0.867 0.581 0.00 0.00 +0.040 A ATOM 35 C LIG 1 8.889 1.695 1.690 0.00 0.00 +0.124 A ATOM 36 F LIG 1 10.086 2.115 2.117 0.00 0.00 -0.205 F ATOM 37 C LIG 1 7.743 2.092 2.361 0.00 0.00 +0.040 A ATOM 38 C LIG 1 6.497 1.648 1.909 0.00 0.00 +0.026 A ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 7