21101470
  -OEChem-04232407473D

 24 24  0     0  0  0  0  0  0999 V2000
    1.9372   -0.6023    0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -0.9655    0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8458   -2.0351   -0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089    3.6025    0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -0.3370    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604    0.9836    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -1.3861    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030    1.2550    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -1.1147    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    0.3445   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199    0.2058   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039   -0.3733   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -2.2092   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    2.6317   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    1.8136    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -2.4123    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    0.8283   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    1.0967    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    0.4250   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128    0.3254   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729   -1.1740   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -3.2311   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    2.7836   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160   -1.4164    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21101470

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
20
14
5
19
17
23
3
18
22
21
12
9
13
16
7
10
25
11
15
8
6
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.28
11 -0.15
12 0.28
13 0.42
14 0.42
15 0.15
16 0.15
19 0.15
2 -0.68
22 0.06
23 0.06
24 0.4
3 -0.57
4 -0.57
5 0.08
6 -0.15
7 -0.15
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0141FB9E00000001

> <PUBCHEM_MMFF94_ENERGY>
38.7151

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18268151044329064265
12032990 46 18266180711060689987
14178000 29 18055915639477961663
14508225 48 18339069475632996501
14648413 74 16679228782596507409
15042514 8 18337679620205529043
16945 1 18338791213360082761
1741750 31 18053946152096065728
193761 8 18050567344311015427
20510252 161 18341894099819670440
20645477 56 18268153050500979560
20645477 70 17545305837248607159
20671657 53 18196656404898247143
20871998 184 18202003222258644903
20871998 22 18196086870564619921
21029758 11 18266455589104309807
21029758 27 18264781028653240503
21296965 67 18268429203786058287
21339142 126 18410862031639238395
21339142 36 18337944675538117503
21426921 1 18411139095995733292
21524375 3 17827926117789428928
22112679 90 18196680551172723641
221490 88 17471293324110171819
2306618 200 18201163152509636920
23402539 116 18343295985608789135
23557571 272 18200889412953577510
23559900 14 17984981502264670086
23598291 2 18040726823075292150
2748010 2 18196635492639211761
3071541 12 17762060239332237305
3071541 250 18120945159332676877
3091708 16 9061785063679670777
573450 72 18189324694303643746
68521 5 18410013238785330141
7364860 26 17691970783781849257
81228 2 18338530684886081857
84936 182 11027721771228245207

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
6.31
3.01
0.66
7.78
2.63
-0.02
-3.87
-0.48
-3.26
-0.02
0.2
-0.04
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.229

> <PUBCHEM_SHAPE_VOLUME>
150.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$