70374065
  -OEChem-05042404203D

 29 29  0     0  0  0  0  0  0999 V2000
    5.5573   -0.4008    0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    0.7787   -0.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9919    0.5084   -0.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128    1.2415    1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.1312   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    1.2369   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -1.1531   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -0.2261    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013    1.0582   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -1.3319    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    0.3200   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -0.5818   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -0.2750   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    0.7730    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -1.3660    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050   -1.0636    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9265    0.3504    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    2.2450   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -2.0440   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    1.9600   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -2.3348    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491    1.2752   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -1.5358    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154   -2.3913    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015    0.4486    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    1.4271    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445    1.2987   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -1.8279    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3125    1.4355   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70374065

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.15
11 -0.18
12 -0.14
13 0.54
14 0.28
15 -0.14
16 -0.14
17 0.71
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.15
29 0.5
3 -0.65
4 -0.57
5 0.03
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 17 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0431D2B100000001

> <PUBCHEM_MMFF94_ENERGY>
60.9759

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.512

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18413390938774831272
10680689 15 16588019130684809007
11089746 13 17632853139900745681
11315181 36 18411419544644052305
12091667 2 16443059508529743295
12107183 9 17692255140523380227
12166972 35 9655570825134532582
12236239 1 17917711301332129566
12507557 5 18271809042537631801
13288520 33 10953460735230347611
13533116 47 16200158643039327134
14123238 8 18409167709895680639
1420 363 15140680280579378656
14251718 22 9511461121472651827
14251764 18 18413112775444759275
14341114 176 18409735040852900406
14350574 20 9367342639626410839
15048467 5 18131068247173354952
17834072 33 18271804661855567135
17834076 25 17203889660708094462
17844677 252 16370729235840171117
19489759 90 17489870432201716235
200 152 18272088313905910635
20645477 70 18272089336124438926
21054139 6 8214136326937839424
21150785 3 14907892803727628897
21267235 1 18335984169756302778
23035841 295 12324241659407498537
23402539 116 18201995551605166831
23402655 69 18272368689692805438
23557571 272 15647042738163554278
23559900 14 18337667615397617720
26918003 58 18408041822931729875
300161 21 18411976962141682055
3545911 37 18411981355782267701
42 15 18259987080261480687
4214541 1 18410293636020739399
42788 4 18411138051801657166
4340502 62 16081363073537028032
4463277 17 18410856581837507524
4990 188 11386362626044330042
5104073 3 18335983176494868282
542803 24 17775286066712012706
59755656 215 17560813095805922126
59755656 520 14117513238251767469
77779 3 18410014351213605639

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
14.68
1.34
0.76
0.47
0.11
0.03
-2.02
2.64
0.01
0.07
0.39
-0.1
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.86

> <PUBCHEM_SHAPE_VOLUME>
184.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$