REMARK Name = BDB024883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.062 0.888 -1.109 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.410 0.019 -0.215 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.153 -1.111 0.395 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.192 -0.610 1.415 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.279 -2.153 1.111 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.998 -2.393 0.346 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.266 -1.085 0.275 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.867 -1.006 0.442 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.023 -2.017 0.699 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.218 -1.452 0.737 0.00 0.00 +0.146 A ATOM 11 N LIG 1 -1.120 -0.080 0.579 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.210 0.216 0.344 0.00 0.00 +0.070 A ATOM 13 C LIG 1 0.903 1.396 0.065 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.291 1.309 -0.112 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.986 0.096 -0.016 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.553 1.829 -1.710 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.228 0.871 0.653 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.056 1.913 1.776 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -3.251 2.876 1.871 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.576 3.493 0.505 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.749 2.447 -0.596 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.532 1.531 -0.698 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.455 2.197 2.498 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.505 1.057 2.928 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.523 3.008 2.599 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -6.205 2.455 3.036 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.078 1.385 -2.217 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.374 0.551 -1.296 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.498 -2.222 0.945 0.00 0.00 +0.228 C BRANCH 29 30 ATOM 30 C LIG 1 -3.322 -2.343 -0.330 0.00 0.00 +0.077 A ATOM 31 N LIG 1 -4.398 -1.516 -0.469 0.00 0.00 -0.255 NA ATOM 32 C LIG 1 -5.119 -1.618 -1.613 0.00 0.00 +0.131 A ATOM 33 C LIG 1 -4.814 -2.490 -2.645 0.00 0.00 +0.059 A ATOM 34 CL LIG 1 -5.775 -2.547 -4.065 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -3.708 -3.316 -2.503 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -2.951 -3.242 -1.334 0.00 0.00 +0.028 A ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 O LIG 1 -2.127 -3.532 1.413 0.00 0.00 -0.378 OA ATOM 38 H LIG 1 -1.153 -3.503 1.508 0.00 0.00 +0.211 HD ENDBRANCH 29 37 ENDBRANCH 10 29 TORSDOF 7