REMARK Name = BDB042991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.693 -1.386 0.791 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -3.845 -1.246 1.575 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -4.781 -2.229 1.659 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -4.605 -3.356 0.951 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -3.492 -3.464 0.205 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -2.528 -2.537 0.091 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 2.428 -0.008 0.073 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 1.512 0.288 1.196 0.00 0.00 +0.094 C ATOM 9 C LIG 1 0.392 0.488 0.134 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.487 -0.739 -0.110 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -1.699 -0.449 0.658 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -1.727 0.924 1.145 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -0.590 1.619 0.394 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.567 0.753 -0.844 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 3.809 0.485 0.302 0.00 0.00 +0.062 C BRANCH 15 16 ATOM 16 C LIG 1 4.028 2.038 0.339 0.00 0.00 +0.000 C ATOM 17 C LIG 1 5.091 2.440 1.372 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.352 2.691 -1.010 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.690 -0.292 -0.712 0.00 0.00 +0.051 C BRANCH 19 20 ATOM 20 C LIG 1 6.201 -0.244 -0.455 0.00 0.00 +0.130 C BRANCH 20 21 ATOM 21 O LIG 1 6.481 -0.673 0.879 0.00 0.00 -0.390 OA ATOM 22 H LIG 1 7.413 -0.976 0.853 0.00 0.00 +0.210 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 6.966 -1.161 -1.441 0.00 0.00 +0.115 C BRANCH 23 24 ATOM 24 N LIG 1 8.399 -1.306 -1.069 0.00 0.00 -0.303 NA ATOM 25 C LIG 1 9.142 -0.074 -1.365 0.00 0.00 +0.105 C BRANCH 24 27 ATOM 26 C LIG 1 10.362 -2.848 -1.275 0.00 0.00 +0.020 C ATOM 27 C LIG 1 8.979 -2.457 -1.787 0.00 0.00 +0.081 C ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 28 ATOM 28 O LIG 1 -4.021 -0.100 2.340 0.00 0.00 -0.434 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.298 0.151 2.780 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -6.245 0.799 1.975 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -7.500 1.130 2.491 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -7.804 0.777 3.799 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -9.012 1.073 4.294 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -6.877 0.126 4.608 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -5.613 -0.179 4.102 0.00 0.00 +0.050 A BRANCH 30 36 ATOM 36 C LIG 1 -5.904 1.222 0.606 0.00 0.00 +0.250 C ATOM 37 N LIG 1 -6.453 0.532 -0.488 0.00 0.00 -0.295 N ATOM 38 O LIG 1 -5.141 2.180 0.500 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -5.961 0.931 -1.827 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -6.982 0.768 -2.952 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -4.662 0.199 -2.171 0.00 0.00 +0.028 C ENDBRANCH 37 39 BRANCH 37 42 ATOM 42 C LIG 1 -7.199 -0.732 -0.347 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -8.708 -0.555 -0.454 0.00 0.00 +0.024 C ENDBRANCH 37 42 ENDBRANCH 30 36 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 14