18283
  -OEChem-04262422023D

 28 29  0     1  0  0  0  0  0999 V2000
    1.7216   -0.8718    0.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    1.8242    0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970   -2.7199    0.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402    1.2301    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -0.7407   -0.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532   -0.7429    0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -1.3907   -0.0732 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8840   -0.2528    0.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5881   -1.0646   -1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -0.4182   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    1.2032    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511    0.6297   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -1.4959    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    1.3472   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    0.6311    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    2.8321   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -2.4732    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.7906    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -1.3256   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -0.0789   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    1.2582    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    1.7825    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    1.1412   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169   -1.2594    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    3.2562   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    3.3051    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    3.1013   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    2.7419    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18283

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
3
8
5
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 -0.29
11 0.28
12 -0.04
13 0.69
14 -0.12
15 0.62
16 0.14
19 0.15
2 -0.68
20 0.15
23 0.15
24 0.37
28 0.4
3 -0.57
4 -0.57
5 -0.47
6 -0.49
7 0.72
8 0.42
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 6 donor
5 1 7 8 9 10 rings
6 5 6 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000476B00000001

> <PUBCHEM_MMFF94_ENERGY>
34.0683

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409167714185639765
10608611 8 18341612590330363636
107287 299 17632864143939143990
11031198 65 17131829854814743582
11132069 177 18412823616033285712
12251169 10 18262224531080008082
12382932 28 18410576222956123513
13538477 17 17895204293668681319
13764800 53 18334586736719473299
14787075 74 16958161147299765346
15219456 202 18202007642043749262
15775835 57 18260552177851407376
16945 1 18408608037002371231
17846911 113 18337667525577694801
18186145 218 18057326076509289481
20510252 161 18341616997198911793
20525323 117 18339354274829835406
20528008 55 18411415094688765941
21501502 16 18341602733322507522
21524375 3 18046348535306334935
21947302 44 18058730195833882774
22802520 49 18200329718364255558
23114952 82 17916884430070383036
23402539 116 18339910546288427223
23419403 2 17251989111067269543
23557571 272 18269846469921389022
23559900 14 18270680866446016638
2748010 2 18268154325858132343
44154327 71 18335706073996038948
6333449 129 18411418414656326679
633830 44 18057321687411662733
7097593 13 18043506362484365066
7364860 26 18194681458581977650
81228 2 18336277824500687731
9925002 15 16475423921451674102

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
5.9
2.5
0.91
0.82
0.41
-0.15
2.6
0.43
-0.94
0.07
0.63
-0.11
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.308

> <PUBCHEM_SHAPE_VOLUME>
165

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$