REMARK Name = BDB023173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -3.336 -1.798 2.401 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -3.202 -2.916 3.310 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -4.456 -1.734 1.484 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -3.148 0.949 2.719 0.00 0.00 +0.160 A ATOM 5 C LIG 1 -3.353 -0.293 3.331 0.00 0.00 +0.151 A ATOM 6 C LIG 1 -3.623 -0.365 4.704 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -3.718 0.805 5.456 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -3.556 2.044 4.838 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -3.280 2.119 3.471 0.00 0.00 +0.048 A BRANCH 4 10 ATOM 10 O LIG 1 -2.858 0.984 1.335 0.00 0.00 -0.409 OA BRANCH 10 13 ATOM 11 C LIG 1 -0.705 2.513 -1.222 0.00 0.00 +0.142 C ATOM 12 N LIG 1 -1.765 1.705 -0.629 0.00 0.00 -0.240 N ATOM 13 C LIG 1 -2.023 1.938 0.733 0.00 0.00 +0.412 C ATOM 14 O LIG 1 -1.491 2.849 1.363 0.00 0.00 -0.225 OA BRANCH 12 15 ATOM 15 C LIG 1 -2.361 0.677 -1.432 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -3.647 0.181 -1.182 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -4.191 -0.854 -1.952 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -3.468 -1.398 -3.006 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.207 -0.895 -3.302 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -1.665 0.137 -2.528 0.00 0.00 +0.023 A ENDBRANCH 12 15 ENDBRANCH 10 13 ENDBRANCH 4 10 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 N LIG 1 -1.975 -1.752 1.459 0.00 0.00 -0.179 N ATOM 22 H LIG 1 -2.191 -1.663 0.471 0.00 0.00 +0.177 HD ATOM 23 C LIG 1 -0.690 -1.504 1.949 0.00 0.00 +0.298 C ATOM 24 O LIG 1 -0.460 -1.340 3.138 0.00 0.00 -0.265 OA BRANCH 23 25 ATOM 25 C LIG 1 0.300 -1.413 0.896 0.00 0.00 +0.192 A ATOM 26 O LIG 1 1.480 -0.771 1.176 0.00 0.00 -0.450 OA ATOM 27 C LIG 1 2.227 -0.767 0.040 0.00 0.00 +0.140 A ATOM 28 C LIG 1 1.551 -1.417 -0.980 0.00 0.00 +0.056 A ATOM 29 C LIG 1 2.175 -1.492 -2.230 0.00 0.00 +0.136 A ATOM 30 C LIG 1 3.441 -0.926 -2.412 0.00 0.00 +0.062 A ATOM 31 C LIG 1 4.110 -0.284 -1.359 0.00 0.00 +0.036 A ATOM 32 F LIG 1 1.563 -2.088 -3.262 0.00 0.00 -0.205 F ATOM 33 C LIG 1 3.488 -0.190 -0.101 0.00 0.00 +0.070 A ATOM 34 C LIG 1 0.320 -1.845 -0.420 0.00 0.00 +0.066 A BRANCH 31 35 ATOM 35 N LIG 1 5.381 0.296 -1.569 0.00 0.00 -0.330 N ATOM 36 C LIG 1 6.360 -0.086 -2.549 0.00 0.00 +0.106 C ATOM 37 C LIG 1 7.367 0.736 -1.739 0.00 0.00 +0.038 C ATOM 38 C LIG 1 6.385 0.567 -0.576 0.00 0.00 +0.106 C ENDBRANCH 31 35 ENDBRANCH 23 25 ENDBRANCH 1 21 TORSDOF 7