25791020
  -OEChem-05102416253D

 34 35  0     1  0  0  0  0  0999 V2000
    3.5294   -1.5882   -0.0942 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    1.2519   -1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    3.2560    1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214   -0.2701   -0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138    1.8623   -0.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -2.6035    0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.4066   -1.3464 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5438   -2.2554    0.8608 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7701   -1.0134    0.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    0.6322   -0.2957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -0.3661   -0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    2.9640    0.3209 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5703    1.8253   -0.5341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7690    1.7340   -0.5557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3398    2.4551    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    0.7210    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -0.6087   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    0.7930   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966   -1.7158    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809   -1.6254    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -3.0417    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287    3.8692   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    2.2059   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    2.4364   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    1.7827    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    3.2555    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    0.2599    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608    1.1285    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    3.9208    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -0.6814   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -0.2738   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522   -3.3734    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -3.0047    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -3.7945   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  2   7  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25791020

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
36
21
17
29
46
19
22
7
32
24
39
31
33
35
10
5
28
40
43
8
3
30
37
13
38
12
4
20
45
16
6
9
11
41
27
34
26
18
23
2
25
14
42
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.37
10 -0.47
11 -0.49
12 0.28
13 0.28
14 0.58
16 0.28
17 -0.04
18 0.69
19 -0.12
2 -0.56
20 0.62
21 0.14
29 0.4
3 -0.68
30 0.15
31 0.37
4 -0.55
5 -0.57
6 -0.57
7 -1.03
8 -1.03
9 -1.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
01898A2C00000001

> <PUBCHEM_MMFF94_ENERGY>
54.1208

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.943

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 17831301970657727438
1100329 8 18267871592704190337
12506688 2 18410857672453206576
12553582 1 18268447779614507166
12788726 201 18053102813913816504
12839892 36 17620175964301423272
13140716 1 18411984663419100505
13533116 47 18197503024957743387
14081887 123 18267005182126380370
14178342 30 17546728617720200675
14223421 5 18122625221610679785
14251757 5 18263385641229652382
14790565 3 17617660960281214313
14866123 147 17478057059644061323
16752209 62 18047468916064157828
16945 1 17903920298968581317
17804303 29 18408888421252580613
19049666 15 18339640161160205369
20510252 161 17981601572791263104
20600515 1 18268158556454108708
20905425 154 18194412314150087742
21285901 2 17608912511831978783
21521239 73 18197473278325423639
23184049 29 18410575084916397092
23557571 272 18198058080782263122
23559900 14 18265327485621385749
238078 22 18338529525819866468
2748010 2 18261664978488039277
314173 41 18409735032357788046
350125 39 18335426764315308857
7364860 26 18196654218553918330
81228 2 17769956583755674172
9709674 26 18191866936405498059

> <PUBCHEM_SHAPE_MULTIPOLES>
379.1
7.25
4.13
0.96
1.14
0.3
-0.01
-5.08
-0.16
0.86
0.87
0.54
0.17
1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.992

> <PUBCHEM_SHAPE_VOLUME>
219.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$