105056
  -OEChem-04252402273D

 40 42  0     1  0  0  0  0  0999 V2000
    5.4066    0.0625   -0.2096 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -1.8822   -0.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -2.1684    1.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   -0.2077   -0.4523 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4383    0.0763    0.9419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4533    1.0289   -1.1565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8934   -0.0423    1.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1716    0.9077    0.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9181    0.9745   -1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043    1.5197    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022    2.1550   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    0.6799   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508   -0.5287   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.4834    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    1.2001    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -0.0483   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338    0.9913    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -0.2574   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    0.2624   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -3.2398   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979   -0.6198    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142    1.1124   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815    0.2216    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711    1.9216    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810    1.8646   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    0.1211   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    2.0665    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    1.5361    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174    2.4849   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    3.0336   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4813   -1.4482   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906   -0.7234   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9220    0.2577   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398    1.7678    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -0.4854   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    1.3954    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -0.8280   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -3.4273   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   -3.9223   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237   -3.4024   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
105056

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.19
12 -0.14
13 0.27
14 0.66
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.43
20 0.28
3 -0.57
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.81
5 0.27
6 0.27
7 0.06
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 cation
6 12 15 16 17 18 19 rings
8 4 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00019A6000000001

> <PUBCHEM_MMFF94_ENERGY>
57.8614

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17631739257554841045
11370993 70 18131912671834747470
12236239 1 16370723742751234532
12500047 106 18412544319200787644
12592029 89 18410854322204967419
13004483 165 17697585955253020062
13538477 17 17023187192473307576
13581323 91 18186518830285736976
15209289 33 18342745113050429041
15309172 13 18040158396294841017
15375358 24 18131914862811179216
15775835 57 18334573508088300169
16752209 62 17967242096455098372
16945 1 18341057427273780893
18186145 218 18201159858217265072
19930381 70 17912935984936703558
200 152 15410897349248926524
20524608 308 18341612667587131410
20645476 183 17022902384333079922
21501502 16 17971463014831533401
21524375 3 18334577927641562675
23402539 116 18272925059745695493
23419403 2 17255177346895929923
23557571 272 17980187914075111474
23559900 14 18128529556429608208
25 1 18199192793181255968
257057 1 17404013120531049879
3323516 105 18201446817798563407
3380486 145 17624417875839951171
465052 167 16952281891338230593
5845 1 10197749298662130035
59755656 215 18340771455603695631
69090 78 18271804661317555327
7364860 26 17980196383771678815
74978 22 18339924930403043520
81228 2 17974848672578029739
90525 40 17458061556119563180
9709674 26 17989212576909451654

> <PUBCHEM_SHAPE_MULTIPOLES>
387.6
7.2
2.28
1.37
5.92
1.88
-0.11
-2.12
0.79
-1.26
-0.08
-0.16
0.07
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
832.869

> <PUBCHEM_SHAPE_VOLUME>
215.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$