9991554
  -OEChem-04252401073D

 37 38  0     0  0  0  0  0  0999 V2000
    0.8126    1.9691    1.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    0.2120    0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -2.1128   -0.6317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   -0.1211   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706   -0.6846    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -1.0029    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184   -0.1306    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621   -0.9759    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    0.7990   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937   -0.8515   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -2.2140   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    1.2072    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253   -0.6318    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    2.0349   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -0.2992   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968    1.7728    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    1.0294   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245   -0.8388   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575    0.7661   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -1.6325    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -0.0219    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -1.7719   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027   -1.3839    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    0.0800   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    1.1399   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -3.1388   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -2.8560   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798    0.2430    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8754   -0.4547    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928   -1.4719    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    2.7124   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    1.7890   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732    2.5918   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922   -0.8772   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    2.8042    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    1.4886   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    1.6313    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 37  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  2  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9991554

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
28
40
13
23
9
24
39
36
27
11
25
3
8
5
20
33
16
6
12
34
30
7
35
2
19
17
32
31
4
37
10
14
21
29
22
15
26
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 -0.15
11 -0.3
12 0.08
15 -0.15
16 -0.15
17 -0.15
2 -0.81
26 0.15
27 0.27
3 0.03
34 0.15
35 0.15
36 0.15
37 0.45
4 0.27
5 0.18
6 -0.18
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 cation
1 3 cation
1 3 donor
5 3 6 7 10 11 rings
6 7 10 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0098758200000001

> <PUBCHEM_MMFF94_ENERGY>
26.951

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261673766038638683
10498660 4 17677321724193380805
10608611 8 18335135371689224277
10646746 165 18040992904045090989
11471102 20 18343582945406020202
11615757 297 18060421326559183811
11715629 250 18408317796203066391
12236239 1 16845301535526833651
12403259 415 18409729586286892332
12654215 9 18339634564849070924
12730499 353 18409167688911584459
13081056 2 18335986440749218197
13583140 156 17024563767919547274
15219456 202 18408321073236739335
16945 1 18200609050853651954
18186145 218 18130786788938721838
20233049 118 18335133190083558972
20645477 70 18201717297796302327
21639500 275 18202556306556012553
221357 26 18342449293189229917
221490 88 18338520712088272766
22289505 5 18269548356278498485
22943178 12 18188490173188378831
231179 274 18333725815041477216
23402655 69 18273494563407779636
23557571 272 17894635846726482725
23559900 14 17822571586303680103
25 1 18342458162116990426
2748010 2 17984714574004295074
3060560 45 18131350808734827686
3524813 1 18408318917078955557
4072396 5 18340470189823879914
5104073 3 18187927223181924833
5281201 14 18409736127289644687
6049 1 18334578997636675237
633830 44 17632584893444477120
6438718 38 16772116822049169953

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
9.14
2.16
1.1
6.57
0.16
0.08
1.49
-0.09
-0.5
0.33
0.87
0.35
1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.366

> <PUBCHEM_SHAPE_VOLUME>
192

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$