736186
  -OEChem-06042102433D

 24 24  0     0  0  0  0  0  0999 V2000
   -3.7921   -0.6393   -0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916    1.9890   -0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862   -1.0510   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879    1.0654    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    0.1666    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -0.3663   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    1.2192   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113    0.9528   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -1.1524   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522   -1.4189   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    0.4439    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802   -0.4253   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438   -0.7665    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893   -0.0171    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076    2.2522   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808   -2.0032    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -2.4487   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    1.4443    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -1.4268   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849    0.1510    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -1.6169    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895   -0.9443    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855    1.6261   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376   -0.8312   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
736186

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.18
12 -0.14
13 0.28
14 0.71
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
23 0.45
24 0.5
3 -0.65
4 -0.57
5 0.03
6 0.08
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 14 anion
6 5 6 7 8 9 10 rings

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000B3BBA00000001

> <PUBCHEM_MMFF94_ENERGY>
46.1368

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342168977890488720
12032990 46 18408889559323890379
13690532 89 18334858320439294030
14325111 11 18410853227093418468
15042514 8 18265618856582775267
15219456 202 18059018267627295783
16945 1 18338505430921531703
18186145 218 18187077322363675092
18522853 276 18409449206299891405
1986462 14 18336265656715562676
200 152 17418086624610929917
20510252 161 18343584014589432049
20645477 56 18341887537157290056
20645477 70 17632303341960247918
21029758 27 18186808014813270149
21267235 1 18409175402599047018
2297311 6 18341625801908183844
23402539 116 18342168986490719823
23557571 272 18342186548559433980
23559900 14 18271802377317853522
2748010 2 18267306418083991943
42 15 18409168809581472658
4214541 1 18411417276706232060
43471831 8 18187641349716221162
474 4 17024036046069142764
5104073 3 18410853222967257152
559249 180 18190453862538498354
69090 78 18202559609481166150
77779 3 18411419501536104228
9709674 26 18413394215830259726

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
9
1.49
0.68
6.31
0.33
0.05
-1.13
0.92
-0.73
-0.07
-0.22
-0.04
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.841

> <PUBCHEM_SHAPE_VOLUME>
150.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
