21184967
  -OEChem-06042102493D

 27 28  0     0  0  0  0  0  0999 V2000
    0.8911    0.6875   -0.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949   -2.0551    0.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130   -1.2375   -0.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -1.1766    0.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    0.2171    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -0.7298    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    1.5705   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7030   -0.3235   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -0.1845    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    0.3625   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    1.9768   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020    1.0298   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -0.4857   -1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885    0.8859    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002   -0.8108   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386    0.5610    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445   -0.2875    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    2.3348   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    3.0308   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0282    1.3606   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752   -0.8963   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220    1.5475    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719   -1.4713   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182    0.9685    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958   -0.5405    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -2.1996    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5579   -0.7736   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21184967

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.23
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
27 0.45
3 -0.53
4 -0.57
5 0.09
6 0.08
7 -0.15
8 0.08
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 donor
1 4 acceptor
6 10 13 14 15 16 17 rings
6 5 6 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
13

> <PUBCHEM_CONFORMER_ID>
014341C700000001

> <PUBCHEM_MMFF94_ENERGY>
56.8212

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 18410853231436033936
11132069 177 18335420153543170773
11615757 297 15770055047149449824
12173636 292 18264765468102681125
12236239 1 17167860864063702864
12916748 109 18333453152963137840
13296908 3 18131635573540253644
13675066 3 18272086123625453472
13760787 5 16081091463456663076
13862211 1 18263644121273044371
15042514 8 18263931119372177355
15219456 202 18060137630857579660
15375358 24 18202563964757053502
15536298 74 18336825269500844698
15961568 22 18188488111905582580
1813 80 16154820225581347690
18186145 218 18201444636129100728
19026448 4 18131913745592194116
19141452 34 17988646358691984079
1986462 14 18410294683518064613
200 152 16702019760010960080
20279233 1 18202005425803590870
20300324 65 18410293618703661709
20510252 161 18343865498440985409
20645477 56 18410577253933189505
20645477 70 17346605136538954022
21065201 7 18408602526801806688
21267235 1 18334583468629292451
22646028 1 17894628154113027216
2297311 6 18340779190386127877
23402539 116 18411692193225580157
23557571 272 18343868818113003688
23559900 14 18342739581686192854
26918003 58 17632577141423971338
2838139 119 16009570401524081661
3268164 11 18334003987193768541
351380 180 18342171172333719448
4214541 1 18412263913148992996
4990 188 18341896255935457222
5104073 3 18342739581042790818
5281201 14 18130793347739119228
573450 72 18114452384161878856
69090 78 18131066052060211238
74978 22 17168438171908210812
77779 3 18343584027585012388
9709674 26 18343025497068809270

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
10.14
1.58
0.91
3.29
0.02
-0.04
-0.51
-0.53
-1.54
0.05
0.82
-0.05
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
709.862

> <PUBCHEM_SHAPE_VOLUME>
176

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
