5352903
  -OEChem-04262410593D

 27 27  0     0  0  0  0  0  0999 V2000
   -2.9126   -1.3391    0.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864    2.7695   -0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309    1.4228    0.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553   -0.1318    1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -0.6892   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -0.6615    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    1.4111   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223    0.7295    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332   -1.3708   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    0.7018   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282   -1.4288   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -1.4248   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -2.7596    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    3.3883   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766   -0.6172    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -2.4523   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252    1.1873   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -2.0319   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480    0.7867    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757   -1.9584   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -3.2063    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877   -3.0722   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675   -3.1326    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    3.2265   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    3.0840    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    4.4674   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -0.4638    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  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
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352903

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
11
3
9
7
10
1
5
6
8
12
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.18
12 -0.14
13 0.28
14 0.28
15 0.5
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.36
20 0.15
27 0.06
3 -0.53
4 -0.57
5 0.03
6 0.08
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0051ADC70000000B

> <PUBCHEM_MMFF94_ENERGY>
60.5655

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 17168686635724398186
10989021 7 18267025131637455631
11132069 177 18341049618891381040
11578080 2 17314769970798432940
12382932 28 18340488876482656074
12553582 1 18266477553551977967
12644460 14 17976278033662915371
13083527 12 18051965115489380895
13140716 1 18411143523584808696
13214271 11 18342729715735058726
14022349 108 18051413165036836720
14787075 74 17751918266879029242
15490181 7 17403739943683804149
16945 1 18193004715943714927
17804303 29 17835810698935589694
18380122 1 18130787828695646438
19049666 15 17623573047446689054
193761 8 18267597973254110981
20388701 513 18265613191309122828
20510252 161 17909551653506575720
20645477 70 17977947122774925671
20871998 184 18272932704397417095
21501502 16 18265626548857951301
21501925 9 18340206409479724455
21524375 3 17189250496449936572
21650355 55 18335692815436744826
2334 1 18339090387823082853
23388829 49 18055624272832306854
23402539 116 18197487429614694997
23419403 2 17827607525657354461
23557571 272 18271816687516095678
23559900 14 18268718204031223494
2748010 2 18271538493725704711
3071541 236 18043809775731639989
3071541 37 17687187899616234263
43471831 8 17617099552083350033
528862 383 17905889532319009452
5902787 121 18189900987982293459
7097593 13 17755282493350719850
7364860 26 18051703435842448517
81228 2 18196104252270808469
81539 233 17469602270725144951
90316 7 18262512590014996416

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
5.03
3.3
0.89
2.25
2.49
0.03
-3.09
1.87
-1.06
-0.28
0.58
-0.16
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.499

> <PUBCHEM_SHAPE_VOLUME>
164

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$