REMARK Name = BDB025019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.530 1.528 0.237 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.721 1.059 -0.813 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.223 1.288 -2.185 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.426 0.384 -2.501 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.181 1.094 -3.298 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.823 1.595 -2.853 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.429 0.798 -1.644 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.116 0.315 -1.460 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.025 0.462 -2.275 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.974 -0.155 -1.676 0.00 0.00 +0.115 A ATOM 11 N LIG 1 -0.550 -0.723 -0.485 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.788 -0.419 -0.327 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.730 -0.699 0.667 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.029 -0.207 0.483 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.391 0.549 -0.640 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.670 1.959 0.074 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.383 -1.468 0.456 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -0.970 -2.940 0.606 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -1.869 -3.689 1.601 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.079 -2.950 2.932 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.324 -1.627 3.015 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.572 -0.737 1.801 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.160 -4.126 0.919 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.284 -5.219 0.385 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.146 -3.208 0.871 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.981 -2.352 1.306 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 5.723 2.073 2.515 0.00 0.00 +0.282 C ATOM 28 O LIG 1 4.925 1.537 1.460 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.369 -0.231 -2.236 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 -3.442 0.396 -1.366 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -3.246 1.656 -0.770 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -4.246 2.204 0.055 0.00 0.00 -0.000 A ATOM 33 C LIG 1 -5.430 1.492 0.243 0.00 0.00 +0.046 A ATOM 34 N LIG 1 -6.231 2.248 1.070 0.00 0.00 -0.361 N ATOM 35 H LIG 1 -7.162 1.986 1.364 0.00 0.00 +0.165 HD ATOM 36 C LIG 1 -5.588 3.405 1.422 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -5.668 0.253 -0.359 0.00 0.00 +0.026 A ATOM 38 C LIG 1 -4.358 3.408 0.805 0.00 0.00 +0.027 A ATOM 39 C LIG 1 -4.657 -0.278 -1.168 0.00 0.00 +0.006 A ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 6