176879
  -OEChem-10191916243D

 42 43  0     0  0  0  0  0  0999 V2000
    3.5522   -1.2781   -0.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    4.1243    0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -0.0762    1.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    1.7287   -0.1820 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    0.6194   -0.7031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207    0.5579    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    1.7470   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    0.5527   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642   -0.6807   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    2.9465    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3893    1.7570    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732    2.9514    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -2.5135    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807   -1.4413    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -1.1141   -1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   -2.9331    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -3.5637   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976   -2.6353    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819   -2.3081   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982   -3.0686   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -0.2276    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    4.8555   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -0.3977   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685    1.7787    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    3.8818    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -2.3659    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    2.5935   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972   -1.1183    2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051   -0.5334   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -3.9288    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -2.2483    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705   -2.9556   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -4.5191   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -3.2290   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -3.7237   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861    0.4808   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -3.2276    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716   -2.6457   -2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -3.9982   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    5.1758   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    4.2540   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    5.7439   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
176879

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
38
9
21
58
44
19
59
28
37
17
39
32
10
52
30
53
5
8
16
46
13
62
29
36
3
25
60
35
49
34
42
14
6
61
26
41
48
55
2
47
50
40
22
11
18
31
45
23
51
20
4
7
24
57
15
56
33
12
43
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 0.08
11 -0.15
12 -0.15
13 0.28
14 -0.15
15 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.78
22 0.28
23 0.15
24 0.15
25 0.15
27 0.4
28 0.15
29 0.15
3 -0.57
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.52
5 -0.41
7 0.1
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 13 16 17 hydrophobe
6 6 7 8 10 11 12 rings
6 9 14 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0002B2EF00000001

> <PUBCHEM_MMFF94_ENERGY>
81.5253

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.126

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18195532489308870094
107951 10 16454358923482979538
11014199 57 18337116670321056126
11578080 2 17201628077660945601
12107183 9 18270138880744906451
12363563 72 18409729603171446891
12553582 1 18338806730971661995
12788726 201 18047744897756753939
13140716 1 18341619161445561008
13533116 47 17837779194596687003
13785724 45 18269578129403731431
138480 1 14951528670711758690
14251757 5 17693110569624233654
14659021 117 18263637369320860810
14844126 61 18120934997493211818
14863182 85 17834392697975852712
14866123 147 18052258393352680315
15042514 8 18194972846432397649
15422964 175 18340195384224315884
16719943 64 17113541411760006510
17138139 8 15828872631430310359
17859628 97 16824180711758023778
19591789 44 17401488143653912465
19930381 70 18121500425690365259
20291156 8 18411703183688596878
20645477 70 17831568048698947383
20775530 9 18408604751389780730
21665056 4 17689434888861131132
21796203 349 18046654431583129714
2255824 54 17978793741725879405
23559900 14 18193262216756273257
23728640 28 17979077080850129139
314173 41 18410015472110451159
463206 1 18265050425871438515
5265222 85 17185615524652767644
5309563 4 18339366373911684659
5364581 5 18197757940204784658
58807428 26 17406004954770101433
59682541 52 17981016908069269887
613672 6 18338780304032985162
81228 2 18339068294659616073
9709674 26 18269549438847445266

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
7.53
6.24
1.08
3.66
4.93
-0.04
-10.79
-0.63
0.88
-0.69
-0.4
-0.44
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.092

> <PUBCHEM_SHAPE_VOLUME>
239.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$