REMARK Name = BDB025115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.236 -1.461 0.137 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.465 -0.315 0.399 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.115 0.915 0.918 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.000 1.575 -0.156 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.149 1.992 1.436 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.993 1.363 2.178 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.278 0.463 1.214 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.870 0.392 1.174 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.043 1.089 1.917 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.234 0.712 1.500 0.00 0.00 +0.115 A ATOM 11 N LIG 1 -1.119 -0.273 0.532 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.229 -0.468 0.291 0.00 0.00 +0.069 A ATOM 13 C LIG 1 0.948 -1.284 -0.586 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.348 -1.214 -0.535 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.027 -0.364 0.349 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.817 -2.547 -0.252 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.224 -0.969 -0.120 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.213 -2.488 0.118 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.431 -3.156 -0.520 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -3.548 -2.811 -2.009 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.561 -1.296 -2.242 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.344 -0.620 -1.612 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -4.771 -3.458 -2.615 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.771 -4.292 -3.505 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.930 -3.031 -2.079 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -6.615 -3.538 -2.566 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.388 -2.412 0.188 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.563 -1.268 0.409 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.511 1.298 2.024 0.00 0.00 +0.110 C BRANCH 29 30 ATOM 30 C LIG 1 -3.129 2.324 1.091 0.00 0.00 -0.023 A ATOM 31 C LIG 1 -2.556 3.595 0.877 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -3.156 4.487 -0.028 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -4.320 4.136 -0.710 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -4.904 2.895 -0.486 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.318 1.999 0.409 0.00 0.00 +0.005 A BRANCH 31 36 ATOM 36 C LIG 1 -1.388 4.053 1.582 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -0.480 4.504 2.148 0.00 0.00 -0.191 NA ENDBRANCH 31 36 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7