442667
  -OEChem-10181903103D

 29 32  0     0  0  0  0  0  0999 V2000
    0.7322    1.2393   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -2.0860   -0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643    1.2203   -0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    0.5299   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -1.0079    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    0.2046    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839   -0.7239    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    0.3716    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -2.2557    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    0.6711   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008   -0.8234   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707   -1.4770    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    1.6083    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    1.3683   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -0.7647   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -0.7996    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513    0.5966   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    1.6548    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398    0.4735   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411   -2.8621   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -2.8451    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -2.5625    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    2.5373    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    2.4519   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -1.6845   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149   -1.3841    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    2.6180    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2661    0.5469   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0536   -0.3763   -0.0079 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  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  2  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442667

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.28
10 0.14
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.36
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
4 -0.53
5 -0.18
6 0.09
8 0.05
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0006C12B00000001

> <PUBCHEM_MMFF94_ENERGY>
55.1432

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18262232339642237072
10411042 1 17329711436658013930
10608611 8 18340484560251637064
10616163 171 18339926033967233926
10967382 1 18410856529585574498
11471102 20 18411980243760264902
12107183 9 17690279305042833320
12236239 1 17894347800238844896
12390115 104 18128835065974891345
12403259 415 18188490160102997693
12592029 89 18262800661834789739
12916748 109 18411424990071850337
13380535 76 18411983542163623727
138480 1 17690280408908320390
14790565 3 18339368469966209161
15042514 8 18265057014952293611
15196674 1 18410855455891450631
15375358 24 18343303665068187014
15442244 35 18266176141468421866
15536298 74 18341613690026594774
16945 1 18194401319028288002
1813 80 16732986405812096662
18186145 218 18339080389318572284
18522853 276 18412263926033888465
200 152 17917708002965973325
20510252 161 18271808982181379369
20645477 56 18409447011545235896
20645477 70 18200878366393118454
21267235 1 18410864226177804267
21652331 79 18408603647540656317
23402539 116 18342731944759645637
23402655 69 18272367568326370636
23558518 356 17609778956589470624
23559900 14 18343584023923041318
3004659 81 18335144147125438414
335352 9 18410856538961772382
34934 24 18410851092679438098
350125 39 18410294726705458509
3545911 37 18411420618064213788
4214541 1 18410856555366090180
4340502 62 16732706034346647003
474 4 17459195234555349916
474229 33 18411138043797492903
495365 180 17346022455537306258
5104073 3 18409449171881975818
542803 24 17275387594684906377
69090 78 18412823586058185287
77779 3 18410857646382611980
9709674 26 18412832399394776630

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
10.16
1.97
0.6
0.43
0.49
0
-3.26
0.02
-0.05
0
0.01
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.171

> <PUBCHEM_SHAPE_VOLUME>
190.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$