REMARK Name = BDB039012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.008 1.199 -0.809 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.137 0.181 -0.463 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.721 0.519 -0.367 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.796 -0.667 -0.265 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.284 -1.992 -0.190 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.400 -3.076 -0.105 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.015 -2.889 -0.067 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.541 -1.572 -0.127 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.730 -1.017 -0.120 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.585 0.359 -0.159 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.691 0.686 -0.238 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.769 -2.243 -0.259 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.399 -0.483 -0.216 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.571 -1.034 0.215 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.651 2.311 -1.180 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.690 1.383 -0.119 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.800 2.087 -1.486 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.435 3.467 -1.361 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -1.589 4.404 -0.489 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -0.784 3.665 0.593 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.472 2.377 1.042 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -2.490 5.453 0.125 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.008 5.425 1.229 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -2.728 6.481 -0.714 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -3.318 7.072 -0.203 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.242 1.857 -1.050 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.314 0.832 -0.694 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.963 -1.808 -0.059 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -2.900 -1.545 -1.243 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.634 -1.699 1.324 0.00 0.00 +0.065 C BRANCH 30 31 ATOM 31 C LIG 1 -3.721 -2.718 1.544 0.00 0.00 +0.025 A ATOM 32 C LIG 1 -5.069 -2.369 1.456 0.00 0.00 +0.129 A ATOM 33 F LIG 1 -5.411 -1.106 1.164 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -6.079 -3.309 1.652 0.00 0.00 +0.039 A ATOM 35 C LIG 1 -5.748 -4.632 1.940 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -4.407 -5.004 2.025 0.00 0.00 +0.039 A ATOM 37 C LIG 1 -3.410 -4.050 1.826 0.00 0.00 +0.129 A ATOM 38 F LIG 1 -2.127 -4.430 1.898 0.00 0.00 -0.205 F ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7