5956650
  -OEChem-04232414553D

 27 28  0     0  0  0  0  0  0999 V2000
   -2.7363    0.1096   -1.7372 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498   -1.9168    0.1490 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    2.4726   -0.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -1.6783   -0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467    0.4673   -0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -1.5835    0.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    0.4565   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906    0.4829   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    1.2438   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    1.1086   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596    0.1710    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -1.0196   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758   -0.9442    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    1.1767   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782   -0.4218    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    0.3906    2.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -0.5155   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    2.1951   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690   -2.5983    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354    0.8571   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629    0.9444    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988    2.2600   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724   -0.7649    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -0.2154    2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    1.4436    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724    0.1178    2.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462   -0.9212   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  2  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5956650

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 -0.11
11 -0.18
12 0.62
13 0.5
14 0.3
15 -0.15
16 0.18
17 -0.11
18 0.15
19 0.37
2 -0.38
23 0.15
27 0.15
3 -0.57
4 -0.57
5 -0.42
6 -0.49
7 0.03
8 -0.01
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
005AE42A00000001

> <PUBCHEM_MMFF94_ENERGY>
49.0867

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17458064841685363227
11471102 20 18409162221006519870
11615757 297 18342175565990226731
12032990 46 18336829676342836726
12236239 1 17917992785241503861
12500047 106 15647324260722209529
12596599 1 18060148608736096303
13140716 1 18050001392344305016
13296908 3 17967253074486082082
13583140 156 16950555636286402008
13760787 5 18410856546823479198
13862211 1 18337384925784341346
14144814 61 18413672409008279216
14251717 144 18410852170267739166
15196674 1 18410008814731638404
15219456 202 18040994038232948693
15309172 13 18411986853498928451
15375358 24 17676482869455711193
15536298 74 18343580742130079878
15653759 3 17240204335039966249
16945 1 18409169930488783252
17862501 102 17917988364981892283
1813 80 18128269899907464198
18175812 5 17531248413176811477
18186145 218 18342178868756702684
19422 9 17846782875307205223
19433438 48 18130505215278094355
200 152 18272643554909785999
20279233 1 17530965795422185025
20645477 70 18334288743483411774
21267235 1 18411424977625103702
21639500 275 18339353183955673429
221490 88 18262521506077095322
23402539 116 18198616649505130254
23493267 7 16588585301336142413
23557571 272 16877657959445850364
23559900 14 16588304952052476074
2748010 2 18192704554028776428
3286 77 18335139791215840277
474 4 17771612727350555712
5104073 3 18411136913730361113
57812782 119 17748542653990198621
602551 16 15266767940335868383
77492 1 17846782922942216021

> <PUBCHEM_SHAPE_MULTIPOLES>
335.85
8.12
1.83
1.26
1.68
0.17
0.36
-1.8
-0.1
2.14
-0.06
-1.76
0.09
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.554

> <PUBCHEM_SHAPE_VOLUME>
194.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$