15277
  -OEChem-04192422223D

 33 34  0     0  0  0  0  0  0999 V2000
   -5.8542   -0.3813    0.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837   -0.0307   -0.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437    1.0520   -1.2681 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3658    0.2213   -0.3856 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3850   -0.4942    0.3664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    0.0637   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -0.3781    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -1.1541    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    1.1382   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -0.2341    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541   -1.3049    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005    0.9876   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    0.5613    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479   -1.2008   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -0.1445   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578    0.6782    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -1.0840   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6757    0.7540    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418    0.9503    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -2.0061    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    2.0980   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0488   -2.2597    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    1.8601   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    1.2065    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -1.9356   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428    1.4284    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.7276   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4445    1.5861    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7108    0.4586    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6255    1.0470   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    0.7276    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027    1.9626    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6084    0.9031    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  CHG  2   3  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
15277

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
7
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 0.28
19 0.28
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.63
4 0.87
5 -0.39
6 -0.03
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 anion
6 6 8 9 10 11 12 rings
6 7 13 14 15 16 17 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>
00003BAD00000001

> <PUBCHEM_MMFF94_ENERGY>
73.9565

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18340477963830769408
10354089 29 17060338526629605890
10968037 39 18114181947688903535
11287383 113 18411419535980167264
12236239 1 16153426147177810522
12516196 113 18343584049065162665
12616971 3 16008753540913858686
12730499 353 18273498970751334350
13073987 5 18261672558582869473
13533116 47 16056604201160839222
14341114 176 18272938214898187528
14386348 63 18412266129309887270
14573314 32 18343023250805785293
15048467 5 18201719561280665424
15788980 27 12324241680644802338
17834072 33 17274818077557723430
17834072 8 10303814284798968752
17834076 25 18342457045367289337
19141452 34 18412826915122245455
200 152 17060619984062613019
20645477 56 18411696591324812403
20645477 70 17775008921353007038
21033648 29 18059560374494995281
21150785 3 14261346977294301960
21267235 1 18113345219361252019
21641784 216 17845954978208625896
221357 26 17775284937067412800
22224240 67 18411693318554698594
2297311 6 18409455769089060693
23035841 295 17603584127674273002
23402539 116 17894907447494427382
23557571 272 18261674787818914092
23559900 14 18342452677412111785
26918003 58 18131353020263111739
300161 21 17821721724139837787
34797466 226 18271259291113754516
3545911 37 18343582945020950408
4073 2 18409452522205003018
4325135 7 17967818262803403740
4340502 62 18187641406547581242
4463277 17 18040716969782024373
465052 167 11530475628535928208
5104073 3 18262519161019242467
542803 24 18410855464428429824
67856867 119 17896046614022777333
8272917 22 16917075412477985678

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
15.73
1.25
0.89
0.71
0.12
-0.05
-2.85
1.68
0.07
-0.06
-0.33
-0.06
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.542

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$