5743
  -OEChem-08092309053D

 57 60  0     1  0  0  0  0  0999 V2000
    1.3287    0.0906    1.2721 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785   -0.2132    1.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867    2.1297   -1.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894   -0.0598   -0.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6113    2.3761    0.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923    0.1011    1.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    0.1572   -0.2983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9003   -1.0629   -0.0426 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4920   -0.9308   -0.6794 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2088    0.3314   -0.0879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1045   -0.3416    0.4132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7741   -2.2571   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    1.3861    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -1.8333   -0.0259 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3184    1.6068   -0.1796 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6876    0.4785   -0.6239 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3175   -2.2069   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    0.4061   -1.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -2.0792   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -0.8523   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    0.4565    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -2.7767    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827    0.7849   -2.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910    1.6276    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -0.9671    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073    1.9185    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058    1.5196    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592    0.2102    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -1.1522    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866   -0.8187   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -2.4488   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   -3.1705    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    1.2796    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    2.2947    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -1.9286   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437    2.3829    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441   -3.0626   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362   -2.4364    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185   -0.3763   -2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252    1.3540   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    0.4524   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -2.0220   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994   -2.9903   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8104   -2.4518    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -3.7925    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -2.8228    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    0.1591   -2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    1.8288   -2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.6132   -2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    0.6895    2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.6233   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    2.9226   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990   -1.9274    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317    2.5007   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982    2.1369    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607    2.3856    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9150    1.9091    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 50  1  0  0  0  0
  3 15  1  0  0  0  0
  3 52  1  0  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  5 57  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 22  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 24 51  1  0  0  0  0
 25 28  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5743

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 0.34
11 0.34
15 0.28
16 0.28
19 0.14
2 -0.68
20 -0.28
21 0.45
24 -0.29
25 -0.14
26 0.34
27 -0.14
28 0.54
3 -0.68
4 -0.57
5 -0.68
50 0.4
51 0.15
52 0.4
53 0.15
56 0.15
57 0.4
6 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
5 7 8 11 12 14 rings
6 16 20 24 25 27 28 rings
6 7 8 9 10 13 15 rings
6 9 10 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0000166F00000001

> <PUBCHEM_MMFF94_ENERGY>
98.3968

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.002

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18411991260314631359
10906281 52 18187661214667282980
11132069 177 18409452496250108550
11370993 70 18343865506619410939
11405975 8 18187368735256385840
11961588 58 13038608679331392464
12035758 1 18187656760881402577
12236239 1 17894627088776528032
12403259 118 18411417353683243082
12403814 3 17821727247689132117
12422481 6 18410289182092219874
12553582 1 18338817691685769637
12616971 3 17240205442951728652
12633257 1 17530965799632769070
13140716 1 18409730621131625450
13224815 77 18340214080238301326
13583140 156 17703787063293749195
13782708 43 14707504602517032393
14178342 30 18410014359508030727
14790565 3 17978236277147951892
15196674 1 18411702114257408574
15238133 3 18337963298210864413
15375358 24 18343866614784056079
15788980 27 17168139061447545292
15840311 113 17842569448957707473
1601671 61 18410579482920970076
16945 1 18271535225482107806
17349148 13 18410285938959225838
17980427 23 18260544580555700572
1813 80 17168145624632288820
19141452 34 18407760339470540567
20511986 3 17988065713040351075
20600515 1 18409739443242339341
20691752 17 17385725806893397222
20715895 44 18267303136528939713
21033648 29 17846205674863202099
21304253 335 18340495465062994509
21421861 104 17969493819603009570
21452121 103 18272367538704814954
21859007 373 17607233273713118261
22182313 1 18116992178670497404
23402539 116 18260540156396461146
23559900 14 18271255923985864862
296302 2 16487255491226663950
335352 9 18339929199220598142
34797466 226 16415200117296645773
34934 24 18271803497455219143
350125 39 18268435809867863219
3633792 109 18199742554033994285
3680242 22 18263081024641596618
392239 28 17702945984306911914
4340502 62 18202565055451984144
460360 51 18269575899776835923
5104073 3 18334294313976731088
59755656 215 18343025441888212862
633830 44 17168153367973117174
7064713 232 18411419522683893268
9709674 26 18271251521127655487
9981440 41 18412547600619865851

> <PUBCHEM_SHAPE_MULTIPOLES>
539.61
11.22
2.54
1.4
1.3
0.58
0.24
-2.28
-4.28
-1.81
-0.04
0.64
-0.2
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1173.076

> <PUBCHEM_SHAPE_VOLUME>
295.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
