REMARK Name = BDB057914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.147 2.425 3.022 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.877 2.414 1.723 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.283 2.413 0.423 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.315 2.394 -0.516 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -1.057 2.390 -1.899 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.275 2.407 -2.326 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.325 2.418 -1.408 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -2.507 2.387 0.190 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.055 2.433 -0.031 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -2.254 2.413 1.549 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.335 2.416 2.577 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.720 2.442 -1.931 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.684 1.888 -1.116 0.00 0.00 -0.305 N ATOM 14 H LIG 1 3.386 1.305 -0.345 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.956 2.907 -3.039 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.067 1.758 -1.546 0.00 0.00 +0.100 C ATOM 17 C LIG 1 5.791 3.108 -1.539 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 5.777 0.738 -0.672 0.00 0.00 -0.027 A ATOM 19 C LIG 1 5.985 0.963 0.697 0.00 0.00 +0.006 A ATOM 20 C LIG 1 6.620 0.004 1.491 0.00 0.00 +0.004 A ATOM 21 C LIG 1 7.059 -1.207 0.939 0.00 0.00 -0.045 A ATOM 22 C LIG 1 6.848 -1.433 -0.428 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.211 -0.474 -1.222 0.00 0.00 +0.006 A BRANCH 21 24 ATOM 24 C LIG 1 7.747 -2.233 1.822 0.00 0.00 +0.013 C ATOM 25 C LIG 1 6.965 -3.550 1.871 0.00 0.00 +0.012 C ATOM 26 C LIG 1 9.194 -2.474 1.380 0.00 0.00 +0.012 C ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -3.835 2.422 -0.425 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -4.551 1.094 -0.360 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -5.840 1.019 0.186 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -6.529 -0.198 0.224 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -5.953 -1.368 -0.291 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -4.666 -1.288 -0.842 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -3.976 -0.072 -0.882 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -6.675 -2.649 -0.244 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -7.843 -2.908 -0.990 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -8.537 -4.120 -0.849 0.00 0.00 +0.015 A ATOM 37 C LIG 1 -8.058 -5.104 0.013 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -6.893 -4.878 0.741 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -6.212 -3.663 0.617 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 -8.411 -1.934 -1.942 0.00 0.00 +0.337 C ATOM 41 O LIG 1 -9.572 -1.572 -1.980 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -7.507 -1.546 -2.857 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 -7.998 -0.931 -3.440 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9