6092722
  -OEChem-04192401553D

 37 39  0     0  0  0  0  0  0999 V2000
    1.9884    0.7844    1.1870 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    4.4232   -1.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    3.5581    0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -1.0729   -0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -0.2036    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    1.0931    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -0.2692    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260    2.1777   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401   -1.3157   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    0.1256    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509   -0.8590   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049   -1.4417   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811    0.4562    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120   -1.5352   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016    3.4346   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519   -1.8010    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -1.1990   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124   -0.2280    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339   -1.2111   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -1.9201    1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065   -1.3179   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690   -1.6785   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    1.4621    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340    0.9410    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    1.8185   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    2.4517   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -2.2553   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    1.2226    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -2.3049   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966   -1.9915    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -0.9166   -2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    0.0126    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491   -1.7327   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575   -2.2007    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729   -1.1294   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3511   -1.7710    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    5.2317   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  8 15  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6092722

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
16
18
15
11
19
5
4
6
10
20
14
12
17
3
9
2
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 0.04
11 0.23
12 0.03
13 -0.15
14 -0.15
15 0.66
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.57
5 -0.09
6 0.14
7 0.33
8 0.06
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 15 anion
5 1 4 7 10 11 rings
6 10 11 13 14 18 19 rings
6 12 16 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005CF7B200000001

> <PUBCHEM_MMFF94_ENERGY>
55.6472

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 18409730685534574648
11045515 52 18261107521681784101
11101153 10 18263373624174863300
11833330 49 18334294270905984957
12236239 1 15213288746975583074
12516196 113 18337389456499890059
12788726 201 18260819376309509755
13540713 4 18058442120130572834
13544653 18 18202286939134541227
14508225 48 18410005559452922573
14840074 17 17988084520744293510
14955137 171 18264777743198717483
15081414 286 18193274328474591649
15961568 22 18263076786116192620
17357779 13 18341880918438555205
1813 80 18200047242818095879
19141452 34 17845935246485042615
19301676 85 16757765815431360943
200 152 17489868254084046114
20600515 1 18197798758735240275
21033650 10 13841377378663736158
21041028 32 18337116778006312433
21202864 24 18199199386526079833
21236236 1 18343303630655558265
21285901 2 18273502272963974518
21641784 216 18335437780542940212
22182313 1 17987777671533671856
23175994 123 18262800787058539319
23402539 116 18341891917876485695
23557571 272 18408598162956960324
23558518 356 18043257837895524514
23559900 14 18188770681850091498
23845131 108 17620488908899657625
266924 87 18264481802460969351
283562 15 18409165485155603003
2871803 45 18411417311177169042
314173 85 18410858793228765355
350125 39 18272654567148352568
5104073 3 18200589195309657050
5969126 39 18341606018814006405
59755656 520 18046625594740368916
621550 34 18129370652939173984
68521 5 18408601452954636941
6913067 236 18130207363907685962
7164475 11 18408610249200763780
7399639 24 18200579419784632360
81228 2 18408322155737589033
9971528 1 18198336450223059011

> <PUBCHEM_SHAPE_MULTIPOLES>
439.88
11.95
3.59
1.18
7.19
6.34
0.02
-8.47
-0.3
-4.17
-0.72
-0.39
-0.1
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
943.317

> <PUBCHEM_SHAPE_VOLUME>
243.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$