258436
  -OEChem-04252408083D

 29 30  0     0  0  0  0  0  0999 V2000
    5.8370    0.3362   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677   -0.1312    0.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    0.3198   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335    1.4451   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -1.0451   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498    1.1665    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -1.1980    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    0.5351   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227   -0.3145    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0070   -0.3645   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -1.4376    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448    1.0430   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718   -1.2408    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    1.2746   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    0.1399   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    2.4675   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252   -1.9403   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    1.9507   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283   -2.1784   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    1.5720   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -1.5625    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3527   -0.4171   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5538    0.4385    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2714   -1.3025    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -2.4504    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    1.9245   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691   -2.0703    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    2.2814   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
258436

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 0.37
12 -0.15
13 -0.15
14 -0.14
15 -0.14
16 0.54
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
29 0.15
4 -0.15
5 -0.15
6 -0.05
7 -0.05
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
6 2 3 4 5 6 7 rings
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0003F18400000001

> <PUBCHEM_MMFF94_ENERGY>
53.3887

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187362091443418205
10616163 171 18341332292043473151
10968037 39 18408886256889659263
11615757 297 17704357688195498984
12107183 9 17690280404522708643
12236239 1 18410856546760162441
13167823 11 18410572877066057331
13533116 47 13686028552815287173
14123238 8 18410856555350103535
1420 363 18186527609425626659
14341114 176 18411424994329777414
15196674 1 18410573937912085633
15242433 33 18412263943213835615
17834072 33 18412824702638678670
17834076 25 16370723738018189969
18186145 218 17894907416917855826
18522853 276 18341895190398679832
19489759 90 15791446016109087541
200 152 18130786754747652243
20279233 1 17967822643010668970
20645477 70 18341896230208397318
21267235 1 18410864256231863462
2297311 6 18202012014041011733
23402539 116 18409442618168180279
23402655 69 18413388722476754588
23557571 272 18410296882536344453
23559900 14 18339355365936157969
26918003 58 18187365454096628491
300161 21 18409722958856611223
34797466 226 17846226587301968276
3545911 37 18410856568240293164
42 15 18408042896531083478
4214541 1 18410856529828492421
42788 4 18410856559639789573
474 4 17604436318063778484
5104073 3 18410855417178496280
5374978 207 18412539916252771489
542803 24 17240486905059322684
69090 78 18410291415201088907
7495541 125 17632009857463433259
77779 3 18411138026037121632
9709674 26 18411144623139264439

> <PUBCHEM_SHAPE_MULTIPOLES>
318.42
12.91
1.47
0.61
1.66
0.01
0
-0.25
0
-0.09
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.626

> <PUBCHEM_SHAPE_VOLUME>
177.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$