REMARK Name = BDB038923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.086 0.123 0.326 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.936 -0.641 0.421 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.617 -0.035 0.257 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.459 -0.941 0.590 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.651 -2.278 1.004 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.558 -3.087 1.335 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.245 -2.615 1.236 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.060 -1.295 0.798 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.074 -0.509 0.575 0.00 0.00 -0.324 N ATOM 10 C LIG 1 0.369 0.751 0.193 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.690 0.760 0.117 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.053 -2.817 1.149 0.00 0.00 +0.054 C ATOM 13 C LIG 1 2.132 -0.474 0.491 0.00 0.00 +0.094 A ATOM 14 C LIG 1 6.032 -2.080 0.240 0.00 0.00 +0.116 C ATOM 15 O LIG 1 8.217 -0.344 0.265 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.379 2.022 -0.141 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.464 2.464 0.836 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.008 3.845 0.468 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -2.513 3.882 -0.982 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -1.409 3.459 -1.956 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -0.826 2.089 -1.607 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -3.025 5.261 -1.335 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -2.917 6.280 -0.674 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -3.679 5.280 -2.513 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -3.954 6.215 -2.617 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.984 2.284 0.215 0.00 0.00 +0.282 C ATOM 27 O LIG 1 6.823 1.459 0.306 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.423 -1.058 0.762 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -1.973 -0.751 2.157 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.389 -0.815 -0.414 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.559 -1.791 -0.476 0.00 0.00 -0.040 A ATOM 32 C LIG 1 -3.376 -3.100 -0.995 0.00 0.00 -0.047 A ATOM 33 C LIG 1 -2.059 -3.586 -1.548 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -4.452 -4.003 -0.994 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -5.702 -3.625 -0.520 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -5.899 -2.334 -0.044 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -4.845 -1.406 -0.016 0.00 0.00 -0.047 A ATOM 38 C LIG 1 -5.151 -0.015 0.478 0.00 0.00 +0.044 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7