6688
  -OEChem-06302402193D

 26 28  0     0  0  0  0  0  0999 V2000
    2.2748   -2.7581    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    2.7582   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077   -2.6718   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    2.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -0.6982   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    0.6983   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540   -0.6983   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    0.6982   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -1.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    1.4475   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -1.3964   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    1.3965    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675   -1.3965    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    1.3964   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125   -0.6967    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126    0.6967    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745   -0.6968    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746    0.6967    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962   -2.4828    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963    2.4827   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -1.2231    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585    1.2320    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -1.2392    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    1.2390    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -3.0372    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    3.1475   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6688

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.53
10 0.4
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
26 0.45
3 -0.57
4 -0.57
5 0.09
6 0.09
7 0.09
8 0.09
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00001A2000000001

> <PUBCHEM_MMFF94_ENERGY>
57.1286

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906453221039370023
10608611 8 18408882936568878421
10616163 171 18267025131563914431
10967382 1 18410573985183177606
10980938 120 18410012169116927282
11132069 177 18412256237989460337
11471102 20 18410570686637666996
13140716 1 18410576141488771769
13221675 6 18410573980867072350
13380535 76 18337670918391024482
13897977 150 18410290311373160997
14790565 3 18337966700068004052
15196674 1 18410856559650339077
15442244 35 18195810669575653115
15536298 74 18343584040274514562
16945 1 18410573985489035268
18186145 218 18342463616551298653
193761 8 17834114139196935877
19591789 44 18338802337220176542
200 152 18131059455665366037
20510252 161 18272370862550865457
20559304 39 18409729530620823794
20645477 70 18410568462435633359
21267235 1 18411146835136754799
21501502 16 18411420583514408953
221490 88 18336554888203061538
2334 1 18410856594215792773
23402539 116 18343010103926872534
23463225 33 18409730642669167797
23559900 14 18341327800034448458
238 59 17830127473501984229
2748010 2 18410011039688176061
335352 9 17978228257989452797
34934 24 18411692184277020535
5104073 3 18410573985177832385
53812653 166 18342454876176910840
7364860 26 18413389834831066624
84936 31 15839866188402495431
8809292 202 18261116261539350219
9709674 26 18410860979283086623

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
6.19
2.79
0.6
2.26
0
0
0
0
-1.14
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
791.371

> <PUBCHEM_SHAPE_VOLUME>
178.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
