5308351
  -OEChem-04192423043D

 30 32  0     1  0  0  0  0  0999 V2000
    0.5501   -2.0543    1.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    2.2921    0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -0.0134   -0.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    1.1887    0.0641 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -1.2378   -0.1263 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1447   -0.7194   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    0.6615    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    1.1243    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    0.0001   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -1.4112   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    1.4040    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -0.6848   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197    0.7118   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -1.2166   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -1.2135   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846   -0.0106   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    1.1522    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6711    0.0269   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -1.7763   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -2.4890   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035    2.4812    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -1.2049   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062   -2.1724   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600    1.2560   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -1.6069    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322   -2.1522   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    2.1220    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0309    0.1194   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945   -0.8828    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0539    0.8722    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5308351

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.14
17 0.16
18 0.14
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
3 -0.48
4 -0.62
5 0.72
6 -0.14
7 0.09
8 0.54
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
5 3 5 6 7 8 rings
6 4 9 14 15 16 17 rings
6 6 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0050FFBF00000001

> <PUBCHEM_MMFF94_ENERGY>
56.453

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.531

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411136948021442350
11132069 177 18411414025189083784
11401426 45 18412823607575005362
11471102 20 18411417315160347828
11806522 49 18411135874448494999
12107183 9 17693382131367662251
12236239 1 17846500331294938505
13862211 1 18410851049218211590
14115302 16 17968387822046809671
15196674 1 18411699915360532671
15536298 74 18343582949621866220
16945 1 18125154089896511838
17834072 33 18201997755092266151
18186145 218 18187079551198559190
18522853 276 18343302565456247937
19141452 34 18202001058017250783
200 152 17988922280254375021
20645477 70 18343021056051513294
21029758 11 18342738533092115769
21267235 1 18340778069426108711
21421861 104 17753045003734613962
21452121 103 18201708601099353784
221490 88 18265619972967719587
23402539 116 18271800250459963118
23402655 69 18342175574442907556
23559900 14 18341330089341908960
2871803 45 18335417941629452781
29717793 49 17846778477672138181
3004659 81 18261676983122169550
335352 9 18411982446698712511
34934 24 18342451573389251622
3545911 37 18411702097003394069
4214541 1 18412826854771014061
474 4 18040721410646326636
4990 188 18202008707221889302
5104073 3 18412263956346489291
537710 114 18413111671248137748
542803 24 14345793838289128407
633830 44 18261388983409641366
69090 78 18272930539739122535
7495541 125 16343413016215049171
77779 3 18412827988351970103
8809292 202 18334017232793924179
9709674 26 18412269462241848166
9981440 41 17332514078347590680

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
9.88
1.82
0.66
5.02
0.12
-0.03
0.07
0.84
-0.58
-0.18
-0.04
-0.11
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.094

> <PUBCHEM_SHAPE_VOLUME>
186.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$