6626
  -OEChem-04172420413D

 27 28  0     0  0  0  0  0  0999 V2000
   -0.0023    1.6164    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    2.3472   -1.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    2.3462    1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904   -1.8261    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803   -1.8338   -0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    0.5969    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.5793   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    0.1899    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    0.1869   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    0.1896   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    0.1862    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -0.6246    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096   -0.6294   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -0.6249   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118   -0.6301    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852   -1.0319    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -1.0377   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565    0.4903    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472    0.4890   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    0.4868   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    0.4842    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528   -0.9397    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389   -0.9415   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -0.9369   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -0.9469    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0472   -2.0101   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349   -2.0178   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6626

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.32
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 0.08
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
27 0.45
3 -0.65
4 -0.53
5 -0.53
6 -0.01
7 -0.01
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000019E200000001

> <PUBCHEM_MMFF94_ENERGY>
29.9539

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 11602816921726694271
10618630 7 18412829062225649822
11046707 91 18340769247774175294
11543360 7 15791737420406750966
11578080 2 18410564089553277668
11640471 11 9078836208340741937
122479 349 9799396841725337322
12251169 10 15697999638896415053
12363563 72 18409448089539692743
12507560 40 14907910335841913130
12633257 1 15697995258030175895
12707595 3 18260546761818558209
12892183 10 15697728020859372050
13296908 3 18410567392382205877
14252887 29 18341045323882010776
14341114 328 15051447266590589787
15342168 16 9727639405909306787
1741750 31 9799397932684077340
1798214 55 9871752407414298627
1813 80 18341908384649022236
18186145 218 11891330911574321448
193927 3 18410583880761837090
19765921 60 8574439690500887749
19862831 5 16298386850894436458
200 152 17458069235705678770
20112054 13 10807932673874256906
20361792 2 18409166623279660365
20388580 30 18261678172173859517
20645477 70 18116709810773163719
20671657 53 18040436594280037884
20871999 31 16805319981436982007
21713013 43 16950287338216685795
21731228 192 12751234804935721012
21731516 1 18410580586521700193
22646028 28 18410575084668671975
23402539 116 18334578989025803922
23402655 69 14345791621917503902
23403322 49 18260545584897714562
23557571 272 17459173209425310724
25 1 12901544590204346540
27216 239 11239701003224411391
276578 36 11095889259020122164
3082319 5 15719389525207789411
3286 77 17846776312845136034
4028521 119 12612753518793676135
465052 167 18264219165680395231
5262128 65 16081378439890971382
633830 44 11458692872974622323
7097593 13 15338838638287302550
7970288 3 18410577283687490759
81228 2 18198060266098236457
83771 10 18413111658078106900
90316 7 16415206684823660625

> <PUBCHEM_SHAPE_MULTIPOLES>
330.22
7.98
1.87
1.47
0.07
0.75
0
-6.66
0
-0.01
0
0
0.17
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.615

> <PUBCHEM_SHAPE_VOLUME>
184.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$