12305198
  -OEChem-04242409053D

 62 66  0     1  0  0  0  0  0999 V2000
   -1.4352   -1.5497   -0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    2.7532   -0.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    2.9573    0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4689   -0.7932    0.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0789   -1.5530    0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1580   -1.2806   -0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539   -0.7883   -0.6001 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8966    0.3261   -0.2710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5421   -0.5419    0.0382 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3145    0.0155   -0.9237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1395    0.8594   -0.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7809   -1.4227   -0.5146 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3733   -2.1967   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    1.7023   -0.6380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2646    0.9762    0.8381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5754   -0.6661    1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361   -2.4901   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585    1.9251    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    0.9967   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    0.3052    2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -1.5180    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.1126   -2.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552    1.0764   -1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    0.9242    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236   -0.4863    1.3874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5761    0.3351    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    1.1496   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543   -0.9554    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837    0.6282   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0708   -0.8011   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -0.7903   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1887    1.8192   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680    2.0236    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -0.3872    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -1.6838    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -3.4743   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342   -2.5723   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145    2.0286   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    0.7621   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -0.1796    2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    1.0726    2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   -1.3899    1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642   -2.5252    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821   -0.2098   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -0.5071   -2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    1.1431   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    1.0072   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047    0.3361   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982    2.0731   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    1.6189    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
  1 57  1  0  0  0  0
  2 14  1  0  0  0  0
  2 58  1  0  0  0  0
  3 18  2  0  0  0  0
  4 25  1  0  0  0  0
  4 59  1  0  0  0  0
  5 28  1  0  0  0  0
  5 30  1  0  0  0  0
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  7 13  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
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 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
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 19 24  1  0  0  0  0
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 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
12305198

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
11 0.06
14 0.34
15 0.14
18 0.45
2 -0.68
25 0.28
26 -0.14
27 -0.15
28 -0.07
29 -0.14
3 -0.57
30 0.71
4 -0.68
5 -0.23
57 0.4
58 0.4
59 0.4
6 -0.57
60 0.15
61 0.15
62 0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 6 acceptor
5 9 11 15 16 20 rings
6 10 12 19 21 24 25 rings
6 5 26 27 28 29 30 rings
6 7 8 10 12 13 17 rings
6 7 8 9 11 14 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00BBC32E00000001

> <PUBCHEM_MMFF94_ENERGY>
112.1188

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.227

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341037598085015792
10674148 151 8358259263915048426
10906281 52 18262257554777760648
10930396 42 18043785746023324176
11488393 25 11603638175229591737
11578080 2 17416105210195577161
11719270 70 18411978061674824687
11796584 16 16370730339630974562
11828532 37 16226621800934579923
12166972 35 17894912906529729684
12236239 1 18113617884742912115
12516196 113 18202565081791428721
12553582 1 18194147194667211920
12596602 18 17060624382367866467
12788726 201 18270976682297813024
13140716 1 18268707380528637504
13224815 77 18337681832314081414
13782708 43 17241343485554154651
13862211 1 18410292514754596379
15183329 4 15574710283677820395
15788980 27 17095248012221539745
15927050 60 17694499652210515436
16728300 4 17534595168017246714
17349148 13 18114189605267452124
17492 89 18123749755876885966
17857418 61 18409730681766998167
17980427 23 17203058413207619465
18222031 100 18272099283246928118
18393751 57 18057863884536531026
1979834 28 18131917044195954790
200 152 18272936016407642829
20028762 73 18343584036091253030
20465049 17 10015585034545925504
20511986 3 18336815429952257031
21267235 1 18411140208587584742
21285901 2 17895196571591537127
21304304 249 18261390023551720082
22149856 69 18130242488546118875
23559900 14 18410860966339564888
23569917 315 18272094876923070318
3004659 81 18041003925321575670
3009799 131 18335413544157961009
34797466 226 16845577538593759665
3680242 22 18335424534435965922
4325135 7 17917989481668276870
4340502 62 17561360690760837654
439807 62 18266177430708424599
474113 269 17387389286820006210
5104073 3 18128826252575042547
5283173 99 18042401344566207229
58260988 393 16343709806855091218
59755656 215 18410016499104026926
6004065 56 18341043137865294441
633830 44 10665525070374608154
8988823 20 18335700576590595012

> <PUBCHEM_SHAPE_MULTIPOLES>
582.17
13.33
2.31
1.5
9.81
0.42
0.08
-4.16
-0.69
-0.71
0.14
-0.97
0.04
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1269.873

> <PUBCHEM_SHAPE_VOLUME>
312

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
