71438319
  -OEChem-09042104563D

 33 35  0     1  0  0  0  0  0999 V2000
   -1.4299   -1.1694    0.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476   -0.3249   -1.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973    0.6214   -0.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884   -1.1745   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713   -1.0916   -0.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   -0.0806    0.6332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6625   -0.3037   -0.0538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6693    1.2485    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    0.8139    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976   -0.5731    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371    0.8397    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464   -1.6679    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    1.5781    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   -1.2571    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    0.9146    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -0.4872    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    1.6378   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    0.9745   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003   -0.4985   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516   -0.1117    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593    2.0323    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    1.5990   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993    0.9199    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669    1.7986   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -2.4874    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4226   -1.7388    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1952   -1.8542   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    2.6619    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -2.3402    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142   -0.4221   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4704    1.3679   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    2.7221   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815    1.5106   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  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 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71438319

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
15
30
5
24
19
40
6
25
29
35
36
1
14
33
18
23
28
13
11
37
42
39
12
27
21
20
10
17
34
8
22
32
38
41
16
2
26
7
9
31
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.08
11 0.28
13 -0.15
14 -0.15
15 0.03
16 0.08
17 -0.18
18 -0.14
19 0.71
2 -0.68
28 0.15
29 0.15
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.15
4 -0.23
5 -0.57
6 0.28
7 0.28
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
04420FEF00000003

> <PUBCHEM_MMFF94_ENERGY>
65.4997

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.813

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18342455950039950065
11471102 20 18410293631815429904
11806522 49 18410857689469389584
12236239 1 17989487424688268665
12403259 415 18113610184041026852
12916748 109 12757149052174501933
13167823 11 18342457070852490407
13288520 33 18342181033715599230
13690532 89 18411139147377033336
13760787 5 18412826905972875173
13862211 1 18411134719487725994
15196674 1 18410294747852714792
15536298 74 18342459266150380488
15788980 27 18060419131498488687
17834072 33 18272370905473729020
18186145 218 17967524692676365769
200 152 18131350816923627337
20612939 158 18408046225215588692
20645477 56 17603580803912800831
20645477 70 18410578388105190614
21029758 11 18343301474392448544
21267235 1 18411710872006883506
21452121 103 18271798086424466536
21709351 56 18334289894518498455
221490 88 18191874641365824259
23402539 116 18272366473120207719
23402655 69 18342457041083079437
23557571 272 18271811155318987780
23559900 14 18411417349784142280
26918003 58 18411982464073727779
2871803 45 18334012770522999744
29717793 49 17846502508732782988
3004659 81 18260831488744816906
335352 9 18410294692039245703
34797466 226 15913049867057375712
34934 24 18339637949367585882
3545911 37 18408041810632331841
4072396 5 18335689525771358178
4214541 1 18410576176049229705
4990 188 18202291303100629076
5104073 3 18411139168524803643
542803 24 14345796041391105693
59755656 215 18335985255280423910
59755656 520 17312820481702600035
633830 44 17749667497145097970
69090 78 18343301491841037438
7495541 125 13623827054345147877
77779 3 18410014368203479873
9709674 26 18263368155863382490
9981440 41 17404572772187348768

> <PUBCHEM_SHAPE_MULTIPOLES>
361.66
11.49
1.63
0.73
1.54
0.04
0.11
-0.88
1.24
-0.41
-0.08
0.43
-0.01
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.89

> <PUBCHEM_SHAPE_VOLUME>
196.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$