15559607
  -OEChem-06282409283D

 24 23  0     0  0  0  0  0  0999 V2000
   -1.3364    2.1346   -1.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526   -0.4518    1.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056    1.9510    1.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -0.7855    1.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615    0.0391   -1.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421   -0.3936   -0.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    0.1278   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    0.1438   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866   -0.1568    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -0.9140   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -2.3388   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163    1.4834    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411   -0.1719    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279   -0.6674    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301    1.0894   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -0.6157   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613    0.6143    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -1.1339    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   -2.6503   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -2.4920   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -3.0000    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625    3.0368   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -0.4623    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -0.6254    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15559607

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 -0.12
11 0.14
12 0.71
13 0.66
14 0.71
2 -0.65
22 0.5
23 0.5
24 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.57
7 0.14
8 -0.12
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 1 3 12 anion
3 2 5 13 anion
3 4 6 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00ED6BB700000002

> <PUBCHEM_MMFF94_ENERGY>
28.144

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.917

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18131348639475590910
12186901 62 18339092488420780556
12932764 1 18343858923056837034
13024252 1 15791734083528229421
13764800 53 18058454205425200240
14614273 12 18264208002659037869
14993402 34 18341888641022050439
16752209 62 18337096887252992582
16945 1 18201452401229511727
18186145 218 13190326989854663038
200 152 16950279620254965298
20281407 28 18412826910499983466
20510252 161 18202281368778171368
20528008 55 18131344254319132978
20871998 184 18410014303678730854
23402539 116 18201423779599074063
23419403 2 16267378553265485095
23598294 1 18337394846651925544
2748010 2 18124887754415918838

> <PUBCHEM_SHAPE_MULTIPOLES>
252.9
6.02
1.85
1.11
5.97
0.3
0.19
-1.32
0.75
-1.33
-0.19
0.01
0.12
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.13

> <PUBCHEM_SHAPE_VOLUME>
148.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
