439167
  -OEChem-05052419213D

 25 25  0     1  0  0  0  0  0999 V2000
    3.2263   -0.0826   -0.1205 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797   -1.0199   -0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    2.2401    0.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172    0.6528   -1.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779   -2.0754    0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -0.0609   -0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -0.8872    1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    1.4471    0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -0.6130   -1.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.8394    0.6046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6650    0.3496   -0.3004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9728    0.0692    0.0670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3422   -1.2856   -0.2202 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7078    0.4266    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    0.5536    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    0.8996   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133    0.0418    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -1.8217   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -0.1977    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463    1.4593    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    2.6482    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    0.5167   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -3.0040    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -1.0896    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    1.7208    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439167

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
13
25
14
21
15
11
5
19
22
17
8
6
27
1
9
23
18
28
3
16
7
26
10
4
24
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.51
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
2 -0.56
21 0.4
22 0.4
23 0.4
24 0.5
25 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.55
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
5 2 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0006B37F00000002

> <PUBCHEM_MMFF94_ENERGY>
-2.4147

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.987

> <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 18337684048427542046
12932764 1 17968096400242352324
13024252 1 13334737929847792413
13296908 3 18342461477873882502
14144814 61 18411138009158004384
14325111 11 18343585148676887244
16945 1 18341334414030766257
18186145 218 18334859420146068104
187816 3 18412536597055480421
190213 19 18411700997908504180
19107657 162 18341056297629271566
200 152 15482662464514286869
20279233 1 17489581269091237678
20281407 28 17846217799466298078
20528008 55 18271799142242323445
20645477 70 17918276433266217926
20871998 184 18130794502990272559
21061003 4 16988570125170978232
22169311 21 18260539043915340554
23402539 116 18343012277802745181
23559900 14 18343017783797681508
3248919 1 18273211984893414668
3312278 4 18334295400439971595
74978 22 18333449846038883716
93112 12 18412547604650452004

> <PUBCHEM_SHAPE_MULTIPOLES>
245.01
7.04
1.63
1
5.87
0.14
0.02
-0.4
-0.69
-1.04
0.4
0.18
-0.17
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.771

> <PUBCHEM_SHAPE_VOLUME>
149.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$