REMARK Name = BDB042912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.283 1.389 -1.516 0.00 0.00 +0.280 A ATOM 2 C LIG 1 3.537 1.511 -0.333 0.00 0.00 +0.187 A ATOM 3 N LIG 1 3.828 2.496 0.545 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 4.788 3.356 0.168 0.00 0.00 +0.247 A ATOM 5 N LIG 1 5.477 3.313 -0.986 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 5.217 2.308 -1.849 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.465 0.653 -0.033 0.00 0.00 -0.310 N ATOM 8 C LIG 1 1.288 0.873 -0.907 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.077 0.572 -0.010 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.140 -0.129 -0.676 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -1.670 1.217 -0.971 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -0.909 1.765 0.172 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.647 -0.036 1.264 0.00 0.00 +0.030 C ATOM 14 C LIG 1 2.005 0.651 1.360 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -3.136 1.403 -0.854 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 -3.723 1.206 -2.293 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -4.944 2.090 -2.576 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -4.029 -0.248 -2.660 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -3.840 0.605 0.279 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 -5.288 1.027 0.553 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 -5.832 0.477 1.883 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 -5.789 -0.992 1.932 0.00 0.00 -0.300 NA ATOM 23 C LIG 1 -5.125 -1.457 3.151 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 -7.094 -1.673 1.713 0.00 0.00 +0.079 C ATOM 25 C LIG 1 -8.139 -1.446 2.817 0.00 0.00 +0.026 C BRANCH 24 26 ATOM 26 C LIG 1 -7.707 -1.415 0.312 0.00 0.00 +0.178 C BRANCH 26 27 ATOM 27 O LIG 1 -8.382 -0.155 0.245 0.00 0.00 -0.381 OA ATOM 28 C LIG 1 -8.909 0.086 -1.052 0.00 0.00 +0.194 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 4.092 0.394 -2.448 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 5.431 -1.400 -1.381 0.00 0.00 +0.082 A ATOM 31 C LIG 1 4.296 -0.909 -2.045 0.00 0.00 +0.143 A ATOM 32 C LIG 1 3.296 -1.812 -2.436 0.00 0.00 +0.050 A ATOM 33 C LIG 1 3.399 -3.168 -2.121 0.00 0.00 +0.042 A ATOM 34 C LIG 1 4.522 -3.631 -1.449 0.00 0.00 +0.124 A ATOM 35 F LIG 1 4.629 -4.935 -1.164 0.00 0.00 -0.205 F ATOM 36 C LIG 1 5.548 -2.767 -1.093 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 6.848 -0.132 0.217 0.00 0.00 -0.295 N ATOM 38 C LIG 1 6.610 -0.567 -1.097 0.00 0.00 +0.250 C ATOM 39 O LIG 1 7.356 -0.341 -2.047 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 8.098 0.632 0.431 0.00 0.00 +0.070 C ATOM 41 C LIG 1 8.069 1.599 1.616 0.00 0.00 +0.028 C ATOM 42 C LIG 1 9.311 -0.298 0.532 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 6.564 -1.573 2.244 0.00 0.00 +0.024 C ATOM 44 C LIG 1 5.986 -0.481 1.357 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 15