53383329
  -OEChem-04262408243D

 67 72  0     1  0  0  0  0  0999 V2000
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    0.5811    1.4839   -0.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    3.8628   -1.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305   -2.5482   -0.5637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    0.8396    0.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    3.5713    0.3460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -3.4171   -1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462   -3.2556   -1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -4.8774   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7268   -3.8582   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081   -5.4774   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4390    1.7554   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -0.2034    1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066   -1.5167   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7329   -0.3852    1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -1.6986   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -1.1329    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0300    3.0579    1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    4.2556   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7869   -1.3208    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6187   -0.4098   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379   -2.4128    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    6.1009   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    4.9915   -1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0017   -0.5907   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7209   -2.5937    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5527   -1.6827    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4259   -5.0051    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585   -6.5423   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211   -5.9238   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7744   -5.6927    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -2.9053    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -1.0485    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809    0.3747    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -1.9784   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -0.7087    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6295   -1.8236    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  2  0  0  0  0
  3 27  1  0  0  0  0
  3 35  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 50  1  0  0  0  0
  5 13  1  0  0  0  0
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 19 24  2  0  0  0  0
 19 53  1  0  0  0  0
 20 26  2  0  0  0  0
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 22 28  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  2  0  0  0  0
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 24 25  1  0  0  0  0
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 25 30  1  0  0  0  0
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 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 60  1  0  0  0  0
 32 36  1  0  0  0  0
 32 61  1  0  0  0  0
 33 37  2  0  0  0  0
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 34 35  2  0  0  0  0
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 35 64  1  0  0  0  0
 36 38  2  0  0  0  0
 36 65  1  0  0  0  0
 37 38  1  0  0  0  0
 37 66  1  0  0  0  0
 38 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383329

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
61
35
42
2
58
55
53
45
27
31
36
3
39
56
54
8
51
49
48
9
4
5
34
52
30
47
40
21
44
62
20
41
25
6
11
38
29
46
59
50
57
24
10
28
16
22
7
33
18
26
60
43
12
19
13
15
23
37
14
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.57
13 0.5
14 0.57
15 -0.14
16 0.12
17 0.63
18 -0.15
19 -0.15
2 -0.57
20 0.18
21 0.53
22 -0.15
23 -0.15
24 -0.15
26 -0.15
27 0.05
28 -0.15
29 -0.15
3 -0.28
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.01
36 -0.15
37 -0.15
38 -0.15
4 -0.73
5 -0.48
50 0.37
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.63
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
032E90A100000001

> <PUBCHEM_MMFF94_ENERGY>
106.0025

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.875

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18270103635373233323
10165383 225 17915176815123807408
10290309 65 17836364844248031130
10319688 45 18410284783829261978
10940486 97 18341337755140821605
11488393 25 17540811024522535010
11763715 3 18333453158097037942
12202916 173 18043825182576351833
12218070 45 18271251525939184897
12440605 4 18049745188691368617
12988421 55 17769090146811734472
131258 43 17983859170868729542
13757389 114 18340499854477282020
140371 6 18049995898869974714
14068700 675 18058432357238029439
14068700 686 17760939432671233753
14856354 85 17824284638631594882
15324884 4 17693414095010410603
15351339 4 17259624167260803569
15439362 3 11383288331535908857
16114785 44 17980461387538604564
17686467 74 18269540793885342130
18365409 1 17988357088876944165
18393751 57 18125728876780126289
21033648 29 17843418279764104041
21716022 299 17977667833387189252
21927370 108 18335423508297965466
24771293 8 17907305356253918281
25019877 29 17703228404149768261
255183 313 18271248192675603339
3418910 222 18264479758952971616
3504750 166 18265885883637629530
4058900 60 17555746403979584715
5265222 85 17690852159951338902
6700243 42 18056787428161513606
7399639 24 17763474911228121945

> <PUBCHEM_SHAPE_MULTIPOLES>
749.47
12.82
9.44
1.78
24.6
5.26
0.18
-13.55
5.47
-9.11
-5.53
-1.45
0.77
-5.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1662.529

> <PUBCHEM_SHAPE_VOLUME>
395.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$