REMARK Name = BDB025201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.778 -0.061 0.803 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.666 0.800 0.829 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -4.859 2.264 0.686 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -5.535 2.863 1.933 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -3.574 3.069 0.436 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -2.644 2.320 -0.489 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.304 1.019 0.176 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.997 0.488 0.141 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.129 1.010 -0.434 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 1.104 0.152 -0.226 0.00 0.00 +0.201 A ATOM 11 N LIG 1 0.639 -0.919 0.525 0.00 0.00 -0.308 N ATOM 12 C LIG 1 -0.717 -0.730 0.740 0.00 0.00 +0.071 A ATOM 13 C LIG 1 -1.704 -1.482 1.382 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -3.003 -0.954 1.403 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.325 0.276 0.812 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -5.753 -1.286 0.869 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 1.386 -2.069 1.036 0.00 0.00 +0.091 C ATOM 18 C LIG 1 1.799 -3.046 -0.080 0.00 0.00 +0.040 C ATOM 19 C LIG 1 2.589 -4.258 0.438 0.00 0.00 +0.100 C ATOM 20 C LIG 1 3.723 -3.848 1.382 0.00 0.00 +0.015 C ATOM 21 C LIG 1 3.254 -2.926 2.507 0.00 0.00 +0.003 C ATOM 22 C LIG 1 2.553 -1.685 1.960 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 1.681 -5.279 1.095 0.00 0.00 +0.308 C ATOM 24 O LIG 1 0.563 -5.086 1.540 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 2.247 -6.499 1.164 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 1.567 -7.060 1.595 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -8.116 -0.212 0.581 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -6.955 0.618 0.644 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 2.387 0.226 -0.658 0.00 0.00 -0.285 N ATOM 30 H LIG 1 3.006 -0.559 -0.531 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 3.013 1.274 -1.370 0.00 0.00 +0.034 A ATOM 32 C LIG 1 2.412 2.500 -1.663 0.00 0.00 +0.027 A ATOM 33 C LIG 1 3.099 3.493 -2.374 0.00 0.00 +0.047 A ATOM 34 C LIG 1 4.406 3.286 -2.810 0.00 0.00 +0.120 A ATOM 35 C LIG 1 5.024 2.072 -2.527 0.00 0.00 +0.047 A ATOM 36 C LIG 1 4.333 1.081 -1.816 0.00 0.00 +0.027 A BRANCH 34 37 ATOM 37 O LIG 1 4.959 4.335 -3.491 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 6.288 4.165 -3.964 0.00 0.00 +0.277 C ENDBRANCH 34 37 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7