640
  -OEChem-04242422023D

 28 29  0     1  0  0  0  0  0999 V2000
    1.3731   -0.5489    0.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.3405   -1.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760   -2.2906    0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    2.0257    1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -1.0463   -0.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    0.2057    0.2268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    0.4944    0.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.0920   -0.4822 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1572    1.4475   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442    0.6135    0.5092 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5409   -0.3903   -0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7601   -0.9108    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    0.9856    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -0.9540   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492   -1.4095   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374   -0.6546   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    1.6673    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    1.1644    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636    2.5184   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.1673   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -0.9907   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -0.4034    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -0.7894   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    1.0208   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -1.5041   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495    1.0385    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -2.3148   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616   -2.3840    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
640

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
53
40
59
42
57
62
47
8
21
49
65
18
28
34
60
5
25
14
31
37
33
2
54
6
56
46
23
61
15
44
20
26
35
12
22
3
29
11
63
32
51
17
24
39
45
64
4
41
7
55
9
27
13
16
30
50
19
38
10
58
43
48
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.58
11 0.28
12 0.28
13 0.69
14 -0.04
15 -0.14
16 0.62
2 -0.68
24 0.4
25 0.15
26 0.37
27 0.15
28 0.4
3 -0.68
4 -0.57
5 -0.57
6 -0.47
7 -0.49
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 donor
5 1 8 9 10 11 rings
6 6 7 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0000028000000001

> <PUBCHEM_MMFF94_ENERGY>
38.6538

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343294847748293535
11543360 7 17531524416486545311
11578080 2 18194372598756962592
11769659 78 18412538803877340571
12932764 1 18271536363411434624
13581323 91 17989200430441231810
13760787 5 18408605881482553103
14144814 61 18272656757048533481
14576447 43 18337670935554998134
15442244 35 18338235951535271264
15669948 3 18059859514344737279
16752209 62 18130784543124376823
16945 1 17917718993365362101
1813 80 17970633987586537286
18186145 218 16298102077477904929
19026448 4 16877663491548050875
19422 9 18408888421025694675
200 152 18410566297550439919
20279233 1 15913326883709924181
20559304 39 18342736334311141410
20645476 183 18264494068808238063
20645477 70 17894625967800957610
20715346 28 15698001803850290496
21501925 9 18411128135196996050
22112679 90 18341055125066192168
2255824 54 18113902663235411986
22646028 28 18411415107257332082
232386 152 18059849571711789486
23402539 116 17561069307763820365
23463225 33 18411698747103281774
23532345 88 18040998419278958396
23557571 272 17132120147444021256
23559900 14 17417821608471461852
23598291 2 18336559205029952180
312423 11 18337687346498260074
474 4 17972884940933222476
57096353 35 18338804523321412517
603831 33 18341334495550872508
6992083 37 18194972829025876664
7364860 26 18128812122169697952
7615 1 18410580556715645448
77492 1 18410301297741352616
8030462 33 18338244859218425752

> <PUBCHEM_SHAPE_MULTIPOLES>
289.96
7.25
1.86
1.09
1.14
0.09
-0.13
2.6
-0.66
-0.63
0.23
-0.43
-0.26
-1.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.166

> <PUBCHEM_SHAPE_VOLUME>
164.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$