90239
  -OEChem-04182404143D

 27 28  0     0  0  0  0  0  0999 V2000
    1.6343   -2.3349   -0.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110   -0.2350   -0.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    2.2767    0.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390   -0.0383   -0.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -0.1784    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339   -0.2077    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010   -1.2890    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -0.0899    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -1.3666    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156    1.0975    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    1.0468    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -0.0336   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.6598   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    3.0122   -0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235   -1.1531    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254    0.5797    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -2.3195    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    1.9663    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -0.8376   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122    0.9092   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -1.8452   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -2.0783    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1911    0.7052    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143   -0.9092   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878    3.9283   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    3.2832   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980    2.4278   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90239

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
10
6
9
7
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 -0.15
12 0.27
13 0.56
14 0.28
17 0.15
18 0.15
2 -0.36
23 0.36
24 0.36
3 -0.36
4 -0.99
5 -0.14
6 0.14
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
5 1 2 7 8 13 rings
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0001607F00000001

> <PUBCHEM_MMFF94_ENERGY>
38.3156

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.678

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18267024045005617420
11471102 20 18410854356611775551
12138202 78 18335420179450189597
13380535 76 18193271016816825592
13380536 305 18409450322927896462
14251717 144 18413668015367596143
14648413 74 18262242247339971707
14911166 2 18410299103044797382
14993402 34 18272938197697485814
15219456 202 18189339129387837187
15477762 27 18342172250439212527
16945 1 18411149038412507026
17134986 127 17974575998074178908
18186145 218 18187074045503990741
193761 8 17979641452664883858
20201158 50 18409168788069881971
20473742 2 18334007328298341076
20606313 2 18409727348455690535
20645477 70 18412541037951638919
20671657 53 18340488842202155927
20708731 107 18411981385984377221
21524375 3 17756982681186055896
21639500 275 18339635750186289213
221490 88 18337957917060038459
2334 1 17907865350535297698
23402539 116 18198055872615373558
23402655 69 18341324505910557701
241688 4 18050577239862437658
25 1 18336265759636690957
2748010 2 18124035633109918930
3060560 45 18341607101357203407
3071541 12 18339369655139552680
3071541 158 18334579031516645116
3071541 37 18337394957988817556
58734987 36 18409445847614262991
7364860 26 18342738554566900248
81228 2 17833843672400863800
84936 182 18059292200974296513

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
5.56
2.56
0.79
7.38
1.47
0.02
-0.81
1.37
-2.83
0.46
0.2
0.16
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.552

> <PUBCHEM_SHAPE_VOLUME>
149.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$