1908
  -OEChem-04242416213D

 35 37  0     0  0  0  0  0  0999 V2000
   -5.8145   -0.0615   -0.0571 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049   -2.7248   -0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882    1.3632    0.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2678    0.6050    1.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2738    0.8326   -1.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2116   -1.4609   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.4002    0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -1.0919   -0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -0.6898   -0.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    1.1301    0.0807 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -0.7151   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966    0.6483    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.0538   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112   -1.5012   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    0.0261   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183    0.7465    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    2.8514    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    1.1043   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -1.0790    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583   -1.3815   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689   -0.0275   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887    1.0775   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546   -1.1058    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -2.0390   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    3.3006    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498    3.1069    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    3.2538   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    1.9747   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -1.9289    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7526   -2.4650   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157   -1.1458    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276   -1.0033   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244    1.9310   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627   -1.9723    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9921    1.5422    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 35  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 18 28  1  0  0  0  0
 19 23  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1908

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.49
10 -0.57
11 -0.24
12 0.29
13 0.13
14 0.71
15 0.05
16 0.69
17 0.3
18 -0.15
19 -0.15
2 -0.57
20 0.3
21 -0.01
22 -0.15
23 -0.15
24 0.27
28 0.15
29 0.15
3 -0.57
33 0.15
34 0.15
35 0.5
4 -0.68
5 -0.65
6 -0.65
7 -0.42
8 0.03
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
3 8 10 13 cation
4 1 4 5 6 anion
5 8 10 11 12 13 rings
6 15 18 19 21 22 23 rings
6 7 9 11 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000077400000002

> <PUBCHEM_MMFF94_ENERGY>
40.6154

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.993

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261384611940198704
10411042 1 18051695435321605294
10595046 47 18271805752761260461
10835480 77 18408597072383855581
11089746 13 17346597499612490713
11471102 20 18412262840103234916
11578080 2 16843022372851318722
12107183 9 17695074292705655811
12166972 35 18334861631748959197
12236239 1 17561365080116933849
12403259 415 18041272193305597253
12516196 113 18272930535465098321
12616971 3 17846491552017990509
12730499 353 18408608075931409538
13167372 99 18130231467164119617
13533116 47 18131069303482349050
14170010 4 18411979174640761112
1420 363 17822015306887656417
14251764 18 18333729126798885760
14341114 176 18408608058414027540
15183329 4 18410854326773753993
15196674 1 18409729530510164413
15961568 22 17168428280762761316
17834072 33 18343581871595767487
17844677 252 18411423886698161717
19141452 34 18410294744117319455
19427546 62 18264489662667274170
19489759 90 16226043393298986261
200 152 18131912659260698467
20645477 56 18186798102155143549
20645477 70 18342740680850161430
21033648 29 17967799553646742181
21130935 74 18343584040296367459
21267235 1 18341618067025673830
221357 26 18410290276918730572
23081809 10 17632294562909541419
23402539 116 18335977623872371839
23522609 53 18195276418969081413
23536379 177 18272934912585217267
23557571 272 17530960267825967645
23559900 14 18336824285705290673
239999 70 18341616997420834534
29717793 49 17561089081513656750
3004659 81 18259984851711530634
335352 9 18411700985551428598
350125 39 18410294704945623108
3545911 37 18408323302119128580
4073 2 18113904904665262419
4214541 1 18409729526204745037
42630746 31 18342738525071626974
465052 167 18273217474083548790
5104073 3 18335700481874344913
5283173 99 18261385599497982917
542803 24 17489590056509740969
59755656 215 18187364303035129270
8272917 22 18343305855675574934
9709674 26 18334861657666202722

> <PUBCHEM_SHAPE_MULTIPOLES>
427.91
15.86
2.08
0.75
11.04
0.21
-0.04
-0.67
-0.18
-2.77
-0.01
0.78
0.08
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
927.047

> <PUBCHEM_SHAPE_VOLUME>
237.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$