11127
  -OEChem-10101914433D

 25 25  0     1  0  0  0  0  0999 V2000
   -0.4748    3.1891   -0.1118 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -2.8590   -0.7430 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2551   -0.3676    0.5517 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318    0.2761   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -1.5044    1.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -1.4051   -0.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    0.2339    0.4852 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4680    1.5580    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    1.8932   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079    0.1343   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -0.9592    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    1.2600   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -1.1343   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    1.1160    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431   -1.2781   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263   -0.1529    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    0.0954    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    1.4547    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    2.3987    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067    2.8435   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421    1.9951   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    1.1302   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608    1.9919    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -2.2669   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947   -2.2882    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11127

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
17
5
13
11
14
15
19
7
8
20
10
16
18
9
12
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.08
10 0.08
11 0.66
12 0.08
13 0.08
14 -0.15
15 -0.15
16 0.08
2 -0.08
23 0.15
24 0.15
25 0.5
3 -0.08
4 -0.36
5 -0.65
6 -0.57
7 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 hydrophobe
3 5 6 11 anion
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00002B7700000001

> <PUBCHEM_MMFF94_ENERGY>
52.3576

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.733

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18126004007995129897
10967382 1 18339924917201403173
11132069 177 18201708536294925243
12251169 10 18411693283788745882
12382932 28 18266453394122827130
12507560 14 18413668019931556257
12553582 1 18339071717526809661
13140716 1 18339074870127880657
14178342 30 17837190942014251496
14790565 3 18049736401310164653
15279307 12 18263924513342593654
15375462 189 18263080062516155025
15775835 57 18341898544762629435
16945 1 18195523692814362575
17804303 29 18339364037411811942
193761 8 17763747585848257845
20510252 161 18271806770267973105
20559304 39 18410855430427413664
20645477 70 18409164407424669191
20739085 24 18266200399486174129
21267235 1 18409739455910495114
21501502 16 18341325686456923166
23184049 59 18412263952209750699
2334 1 18339636840765013037
23463225 33 18409446973059120919
23558518 356 18117002082823403089
23559900 14 18268145353433872789
2748010 2 18411410709332094989
34934 24 18267019638237231493
350125 39 18340210695846432420
352729 6 18123181303996460069
44154327 71 18338803410951113445
465052 167 18260275140014315787
5104073 3 18410298012856113625
537710 114 18337958990638208725
7364860 26 18341896316170656828
7832392 63 18125721437653903180

> <PUBCHEM_SHAPE_MULTIPOLES>
347.47
7.11
3.33
0.97
5.7
0.6
-0.15
-0.33
-1.63
-1.36
0.62
-0.42
-0.24
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
652.561

> <PUBCHEM_SHAPE_VOLUME>
223.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$