114829
  -OEChem-04252409583D

 31 33  0     1  0  0  0  0  0999 V2000
    0.2957   -0.6770   -0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183    3.1303   -0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -2.5665   -0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713   -0.7899   -0.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    0.4025    0.4021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1141    1.7290   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    0.0833    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    1.9967   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    0.8052   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -0.4656   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -0.0906    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -0.0356   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    0.9453    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -1.5985   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485   -1.4608   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223   -0.1922    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1095   -0.3838    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365   -0.3288   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501   -0.5030   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    0.4561    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    2.5485    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.7215   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492   -0.0008    2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    0.0849   -1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    1.9246    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191   -2.5890   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011   -0.0757    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383   -0.5185    2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449   -0.4216   -2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723   -2.2873    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1733   -0.8352   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 18  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114829

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.45
4 -0.53
5 0.42
6 0.06
7 -0.14
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
6 1 5 6 8 9 10 rings
6 7 11 12 17 18 19 rings
6 9 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0001C08D00000001

> <PUBCHEM_MMFF94_ENERGY>
53.0489

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.552

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18408886273642357840
11796584 16 16660359268903724906
12032990 46 18336549318067925626
12236239 1 17775005713148995227
12363563 72 18335709282467990546
12553582 1 18413109433701948062
12670546 56 17775566450915080905
13134695 92 18410854373739345708
13140716 1 18051128391841773336
13533116 47 18342177825633453257
13544592 145 17967252009893530979
13544653 18 18335706005296985548
13862211 1 18410291368426167954
13955234 65 18268430316008937488
14252887 29 18410853257437654304
14386348 63 17822012029722146963
15196674 1 18410573942402524092
15848700 24 18409449163856399748
15848702 151 18413110541645124815
16945 1 18410857706881718056
17349148 13 17775003505298655903
17357779 13 18186790370802872917
1813 80 18200607903585564556
18186145 218 17603300458238344625
18222031 100 18343585114364719142
200 152 18272086102451232393
20028762 73 18131346401671958758
20645477 70 18334009531632413785
21065201 7 16660357112998797313
21267235 1 18341056237784488142
21641784 216 17969522449992473484
221357 26 18261103063727341981
221490 88 18191029099739102371
22224240 67 18128524046492943944
2255824 54 18270403918164317364
22646028 1 17988924470339679315
22646028 28 18131069346505699535
23175994 123 18113903753946089277
23402539 116 18269272374585947730
23557571 272 17095515206216090845
23559900 14 17313107483415658895
2871803 45 18113900420914278522
34797466 226 16443359683767940654
46194498 28 17603587473337681069
465052 167 18342462551299630991
474 4 18055349399294878392
5104073 3 18341331093762824848
5281201 14 17967250896969571973
573450 72 17131835365553222555
602551 16 15051442868707161381
7471813 234 17988917886208094993
77492 1 17703515488480574993
7970288 3 18338796693786922886
9709674 26 18116155648249204587
9971528 1 18412823590564214264
9981440 41 17262703886155821913

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
10.53
2.09
0.94
6.56
0.83
-0.06
-5.21
0.12
-3.1
0.09
1.1
-0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.64

> <PUBCHEM_SHAPE_VOLUME>
196.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$