164879
  -OEChem-09272321033D

 38 40  0     1  0  0  0  0  0999 V2000
    3.0602    1.4698    0.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    0.8443    1.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5046   -0.7966   -0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    0.4497   -0.7964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1828   -1.0238   -0.5715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2803   -0.3007    0.1597 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6894    1.3542   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -1.3985    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -0.6773   -0.5813 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0744    0.8412   -0.7032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7130   -0.5564   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834    0.8506   -2.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506   -0.7622    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455    0.2638    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587    0.5741    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.8491    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1155   -0.0135    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0943    0.7305    1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -1.7106   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -0.1610    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    1.4343    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    2.3824   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -2.4849    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -1.1442    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -1.0916   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    1.1549   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -0.3975   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -1.6205    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    1.2401   -2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556    0.0213   -2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    1.6445   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    1.3328    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429    0.0415    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703   -2.8238    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -1.7987    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9313    0.4619    2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634    1.8064    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1164    0.4602    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164879

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
19
12
22
8
16
9
15
4
14
20
2
17
5
10
18
3
7
13
6
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.28
11 0.09
12 0.09
13 -0.12
14 0.06
15 0.71
16 -0.3
17 0.45
18 0.06
19 0.1
2 -0.57
20 0.1
3 -0.57
34 0.15
35 0.15
4 -0.19
5 -0.19
6 -0.19
7 0.09
8 0.09
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
5 1 9 10 13 15 rings
7 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0002840F00000001

> <PUBCHEM_MMFF94_ENERGY>
42.7243

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.325

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 8790881878490388419
11132069 177 18260827119998595174
117890 112 17704077274640212873
11796584 16 14490186111974900041
12236239 1 17704070702796904703
12251169 10 18335702766680680294
12596602 18 18060700602386259691
12670546 56 18272369746233557345
12916748 109 13326855530740684251
12969540 114 13686293548398303041
13533116 47 18271248218377088466
13675066 3 18259704497441566525
13862211 1 16660642981837964659
14252887 29 18186523180860813138
14528608 73 10159696880883907323
15048467 5 17846778524589639760
15342168 16 18199746024140878376
15788980 27 16008750234384808315
15885798 251 17385445423117850909
16945 1 18337938087538313772
1813 80 16588029004403068847
18222031 100 17240769492754420479
19141452 34 18260831531399649531
19784866 240 13840531927304303624
21267235 1 18335703781332581938
212847 35 17275103920764048770
21637258 2 14056990659202152800
22182313 1 18042391448623707174
22224240 67 18336255856264825208
22854114 59 18411419514183609785
22950370 63 12324242772009542155
23184049 59 18408887342909918631
23402539 116 17704069586875586549
23402655 69 10015588277188192251
23559900 14 17168159939584660766
26918003 58 18040718086726482201
2748010 2 18190162509194438334
300161 21 18202565056422382649
31174 14 18334008406852350236
314173 85 17458063759580328085
3472631 163 15625931093129999176
34797466 226 15625947598710351289
4047638 21 17918276463262247618
42 15 18334862710127823179
465052 167 16588031211858126658
4990 188 8358262544267489481
5104073 3 18189605047908924368
5374978 207 18202003209378868288
6327066 14 10086191252019803474
7495541 125 15068629317992139423

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
11.7
1.46
1.24
12.78
0.1
-0.17
0.98
5.8
-1.39
-0.11
0.4
-0.38
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.846

> <PUBCHEM_SHAPE_VOLUME>
199.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$