REMARK Name = BDB009975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.903 0.157 0.964 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.821 1.027 0.877 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.518 1.854 1.944 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.560 2.642 1.678 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 0.950 2.326 0.458 0.00 0.00 +0.147 A ATOM 6 N LIG 1 -1.195 1.877 3.100 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.202 0.994 3.123 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.174 1.290 -0.044 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -2.576 0.155 2.129 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.092 2.954 -0.205 0.00 0.00 +0.056 A ATOM 11 C LIG 1 1.974 3.582 -1.446 0.00 0.00 +0.169 A ATOM 12 F LIG 1 0.794 3.603 -2.086 0.00 0.00 -0.202 F ATOM 13 C LIG 1 3.079 4.185 -2.040 0.00 0.00 +0.159 A ATOM 14 F LIG 1 2.959 4.766 -3.242 0.00 0.00 -0.202 F ATOM 15 C LIG 1 4.316 4.187 -1.405 0.00 0.00 +0.041 A ATOM 16 C LIG 1 4.446 3.583 -0.156 0.00 0.00 +0.004 A ATOM 17 C LIG 1 3.337 2.975 0.444 0.00 0.00 +0.014 A ENDBRANCH 5 10 BRANCH 1 18 ATOM 18 N LIG 1 -2.288 -0.672 -0.090 0.00 0.00 -0.324 N ATOM 19 H LIG 1 -2.469 -0.089 -0.903 0.00 0.00 +0.148 HD BRANCH 18 21 ATOM 20 C LIG 1 -2.974 -2.798 0.947 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -3.423 -1.568 0.157 0.00 0.00 +0.072 C BRANCH 21 22 ATOM 22 C LIG 1 -3.941 -1.999 -1.198 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -5.394 -2.361 -1.386 0.00 0.00 +0.005 C ATOM 24 C LIG 1 -4.854 -1.094 -1.990 0.00 0.00 +0.005 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 7 25 ATOM 25 C LIG 1 -3.028 0.914 4.380 0.00 0.00 +0.375 C ATOM 26 O LIG 1 -3.986 0.182 4.575 0.00 0.00 -0.242 OA BRANCH 25 27 ATOM 27 O LIG 1 -2.619 1.761 5.352 0.00 0.00 -0.475 OA ATOM 28 H LIG 1 -3.239 1.598 6.091 0.00 0.00 +0.296 HD ENDBRANCH 25 27 ENDBRANCH 7 25 BRANCH 8 29 ATOM 29 C LIG 1 0.445 0.536 -1.261 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 1.540 -0.485 -1.060 0.00 0.00 -0.028 A ATOM 31 C LIG 1 2.809 -0.291 -1.625 0.00 0.00 +0.006 A ATOM 32 C LIG 1 3.826 -1.229 -1.429 0.00 0.00 +0.013 A ATOM 33 C LIG 1 3.594 -2.387 -0.673 0.00 0.00 +0.055 A ATOM 34 C LIG 1 2.326 -2.581 -0.108 0.00 0.00 +0.013 A ATOM 35 C LIG 1 1.309 -1.643 -0.304 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 4.701 -3.386 -0.443 0.00 0.00 +0.417 C ATOM 37 F LIG 1 5.560 -3.480 -1.497 0.00 0.00 -0.166 F ATOM 38 F LIG 1 4.247 -4.651 -0.222 0.00 0.00 -0.166 F ATOM 39 F LIG 1 5.468 -3.069 0.636 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 9