5281703
  -OEChem-04242400173D

 33 35  0     0  0  0  0  0  0999 V2000
    0.3197   -0.5191    0.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -2.5989    0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694    2.4892   -0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315   -2.1751    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831    3.3180   -0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    1.0368   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257   -0.2512    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    0.5385   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -1.3358    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027    2.1622   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    1.2506   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343    1.8215   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    0.1397    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -1.1265    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    0.1639    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898    1.0163    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149   -1.1163   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    0.6395    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576   -1.4933   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162   -0.6154    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -3.3448   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    2.6449   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586    0.3292    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    1.9933    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -1.8174   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787    1.3207    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -2.4697   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3615   -0.9092    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766    3.1613   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449   -1.8419    0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -4.3254   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213   -3.4886   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -2.8407   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281703

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.47
11 0.08
12 -0.14
13 0.03
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
4 -0.53
5 -0.57
6 0.09
7 0.08
8 0.05
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 1 6 7 8 10 12 rings
6 13 16 17 18 19 20 rings
6 6 7 9 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12

> <PUBCHEM_CONFORMER_ID>
005097A700000001

> <PUBCHEM_MMFF94_ENERGY>
75.2484

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.631

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18267846343208278978
10411042 1 18265053724949179659
10493431 412 18196661696630837161
105312 117 17605542255073438749
10616163 171 18410576184660503598
10967382 1 17977668937457573421
11014199 57 17550381187053916934
11552529 35 17631730620307524022
12173636 292 18265610975027266908
12236239 1 17458064850211844664
12553582 1 18122634017624821342
13140716 1 17978516656633136923
13544592 145 18127984018294418094
138480 1 16176224168666488461
14790565 3 17979080375185951993
15042514 8 18408608067193788363
15196674 1 18410575080784882024
15352361 1 18337954600885947218
15375358 24 18272087176092972654
16752209 62 18335409158600790955
16945 1 18050572034626091381
17804303 29 18412830208903043448
1813 80 17530682139008387148
19141452 34 18272654596923050903
19591789 44 18410293614134719211
200 152 17489579035354926372
20510252 161 18270962332368666688
21065198 57 18412823578043133784
21267235 1 18336274512711500946
22182313 1 18269009608750639791
2297311 6 18339935865542448284
23366157 5 17824261733740290460
23402539 116 18342731936317475543
23557571 272 18342185479238911316
23559900 14 18269272375150118846
2748010 2 18410863122893175935
335352 9 18337954467689330836
34934 24 18336820974517555498
4214541 1 18410856534307985184
5104073 3 18413105035787176576
559249 180 18261949636146506986
59755656 215 18336827481725402983
69090 78 18412540981673718390
7364860 26 17978793741778984249
8809292 202 18410295787651531800
9709674 26 18342741767592762974

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
9.15
3.21
0.7
8.63
0.42
0.02
1.75
-0.86
-2.82
0.53
0.11
0.11
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.89

> <PUBCHEM_SHAPE_VOLUME>
213.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$