5995
  -OEChem-07012622323D

 57 60  0     1  0  0  0  0  0999 V2000
   -4.0621    0.5951   -0.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6953    0.2303    1.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4939   -0.6247    1.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710   -0.9550    0.1540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6252    0.2620   -0.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471   -0.8992   -0.4223 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3525    0.3911    0.1026 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8421    0.5220   -0.4001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9662    1.5187    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    1.6623   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571   -0.1344    0.4151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6651   -2.1453   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -2.1400   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877   -1.6415    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -0.7974   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    0.4387   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790   -2.0634   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257    1.6744    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    0.8402   -1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426    1.6706    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109   -0.8786    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    0.3360    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918    0.2498    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571    1.1171   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7471    0.7712    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -0.9572    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -0.8711   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    0.2783    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732    1.4741    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334    2.4160    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    1.9265   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    2.5158    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    0.0241    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -3.0273    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -2.4264   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -3.0445   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889   -2.2439    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556   -1.8509   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890   -2.1712    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325   -0.4119   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199    1.3299   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720    0.5610   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -2.1041   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285   -2.9550   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600    1.5946    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    2.6500    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.1374   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    1.8471   -2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476    0.7929   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500    2.4424    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812    1.8829   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994   -1.8320    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1345    2.1631    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203    0.9775   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4956    1.4138   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9987   -0.2707    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5995

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
11 0.28
15 -0.28
17 0.14
2 -0.57
20 0.06
21 -0.14
22 0.49
23 0.66
24 0.06
3 -0.57
52 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
5 4 5 11 12 14 rings
6 4 5 6 7 9 10 rings
6 6 7 8 13 15 17 rings
6 8 15 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000176B00000001

> <PUBCHEM_MMFF94_ENERGY>
69.9307

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.619

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260545645512384744
10366900 7 11815900071697042982
10411042 1 17836650717372226950
10906281 52 18339940280162179878
11089746 13 17346594196787791361
12107698 1 16225767410852302868
12236239 1 18410291436438204235
12403259 415 18261384555883967268
12403814 3 17822007635960034503
12616971 3 17313385677153549727
12788726 201 17489598830769744577
12838862 33 18340469115180053568
13140716 1 18267584804520371632
13533116 47 17917712344677126442
14251764 18 18411699911571915575
14341114 176 18409166593853140722
15048467 5 17846778503193982931
15142383 8 17531240639064498685
15196674 1 18411701031920401150
15788980 27 17167856487038321758
17980427 23 18263357161358840156
1813 80 17022907851868542198
19141452 34 18408603699296502863
20157964 124 18272371940946177103
2026 5 13335832979517090352
20511986 3 18130492102748279167
21150785 3 15554443011997996401
21236236 1 18342454902785880903
21267235 1 18338520742786039958
21279426 13 18194684761791298989
21421861 104 18113888322239585922
21792934 111 18339070476317814497
21859007 373 17750501885127335917
22149856 69 18268736973301778587
22182313 1 18114455643883749359
22224240 67 18341887511060432266
23402539 116 18201148949295420766
23522609 53 8069181266634491863
23557571 272 17313383383583056605
23559900 14 18342460365957296940
300161 21 18060136548478426295
3004659 81 18186810170844388460
335352 9 18411702084487835566
34797466 226 16056884645413788257
34934 24 18343017809040257103
350125 39 18335422374542299404
3545911 37 18410856551493025206
3633792 109 18200594684098356657
3680242 22 18335139748324547218
4072396 5 18411415107636873914
4073 2 18113904913133799851
4093350 32 17275109383719973046
42630746 31 18343022172932602270
4340502 62 18408887325941039399
5104073 3 18336263565071901250
59755656 215 18410297969685205766

> <PUBCHEM_SHAPE_MULTIPOLES>
496.88
15.39
2.01
1.08
14.42
0.63
-0.38
-4.72
4.63
-0.81
-0.05
-0.4
-0.16
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1056.026

> <PUBCHEM_SHAPE_VOLUME>
274.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
