2843335
  -OEChem-04252422303D

 31 33  0     0  0  0  0  0  0999 V2000
    1.5149    1.6240   -0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452    0.4481   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761    2.2463    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652    2.6851   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -0.3668   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -0.1479   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -0.0444    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154   -0.4667    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.4668   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    0.9409    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471   -1.4030    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984    0.3608    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    1.6021   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953   -0.6698    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -0.6702   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1855   -0.7717    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653   -2.3563   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165   -0.5927   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999   -1.9512   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   -0.6272   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   -0.6276    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881   -0.3881    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -0.3883   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -1.7574    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    1.4141    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325   -0.7485    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336   -0.7492   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600   -0.9298    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194   -3.4142   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6560   -0.2777   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0927   -2.6936   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  2  0  0  0  0
  9 23  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 12 18  2  0  0  0  0
 12 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2843335

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
22
31
4
17
9
26
16
20
7
2
18
5
30
12
21
3
15
8
29
25
34
19
27
36
6
35
33
10
24
32
37
23
28
14
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.29
10 0.43
11 -0.15
12 -0.15
13 0.53
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
4 -0.34
5 -0.14
6 0.37
7 0.05
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
5 2 3 4 10 13 rings
6 5 8 9 14 15 16 rings
6 7 11 12 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002B62C700000001

> <PUBCHEM_MMFF94_ENERGY>
37.1739

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 14046020806576038314
10803635 8 17894903019356745687
11046707 91 18409448076697138313
11056379 131 18266465312784174268
11128504 68 17022904570719203814
11265709 11 18408325497100851737
11524674 6 16845570911522981199
11552529 35 14260195827295988428
12236239 1 17749108864098052206
12555020 224 18337943593808115943
12760667 363 18341891905355048055
12788726 201 18261388889162967449
13288520 33 18410857659610418301
13402501 40 18273500069693510030
13685833 64 18409451427320197107
13740256 8 18411419539768933665
13862211 1 18410289242195615423
14123256 34 18339933691724987547
14251751 18 18411134749140722160
14251752 14 17530955857252925685
14341114 176 16415480454613146048
14386348 63 18060703870729608622
14576447 43 18113900451337492250
15183329 4 13118271547906456620
15352361 1 18411419526915647815
15537594 2 18187651275664872979
15880784 105 16702014318324579383
17138139 8 17677325147039826890
17857418 61 18333448742279579570
1813 80 17677320736118923749
18222031 100 18259705588743334300
193927 3 18341058487808943111
200 152 16805323267118748460
20028762 73 18272649094954394470
20374829 77 18408884049023157489
20403669 9 18412828005547910407
20621476 21 17988936543788440470
21033648 29 16844994720200671144
21054139 6 18113337493000339122
21267235 1 18336834177827304635
21623969 137 16988847151337290174
22061861 79 14345791617954716394
2297311 6 18272095972096324068
23016692 55 18410298016470559204
23198884 109 15140678068950789589
23402539 116 18334572434330716910
23522609 53 18118718510637409525
23557571 272 18130234748350198572
23559900 14 18339072808907627273
239999 70 18272652364167414666
2767999 5 9871752368843924155
3004659 81 18187366557918982884
312425 54 17775014431315804970
314173 85 18273217495273281929
335352 9 18410009941099818573
351380 3 18260828206672780970
4325135 7 18336548304946572820
5104073 3 18271533116975094801
559249 180 18408601453561213899
5718773 13 18127967715021263879
59682541 35 18271515512289296368
59682541 52 13768469960752220410
7970288 3 18337387244444500939
8863177 126 17824837882328458739
9709674 26 18046626991284962195

> <PUBCHEM_SHAPE_MULTIPOLES>
379.03
15.64
2.23
0.92
7.01
0.77
0
-9.44
0
-2.68
0
1.52
-0.19
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.714

> <PUBCHEM_SHAPE_VOLUME>
211.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$