621572
  -OEChem-04262408313D

 32 34  0     0  0  0  0  0  0999 V2000
    1.8905    0.8433    0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033    1.8505    0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921   -2.5763   -0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533    2.7483    0.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -3.0992   -0.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    1.6328   -0.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -0.8950   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -0.2819   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    0.4382    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -1.2785   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135    1.0342    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    1.4423    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -1.9085   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274   -0.2511   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906   -0.1106    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722   -1.4174   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    1.0628   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    0.4533    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354   -3.3719    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    3.6846   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979   -1.0839   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -2.1384   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476    1.5739    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399   -0.2506    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    0.7055    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -3.0887    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -3.2688    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938   -4.4189    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086    4.5543   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766    4.0185   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    3.2623   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    2.2677   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  2  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
621572

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.16
10 0.08
11 0.14
12 0.08
13 0.47
14 -0.15
15 -0.06
16 -0.14
17 -0.01
18 0.42
19 0.28
2 -0.28
20 0.28
21 0.15
22 0.15
23 0.15
3 -0.36
32 0.4
4 -0.36
5 -0.57
6 -0.68
7 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00097C0400000001

> <PUBCHEM_MMFF94_ENERGY>
63.5029

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.905

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17474949204477921046
10493431 412 18341901792095781897
10498660 4 18410579517628705764
10608611 8 18122622747604217188
10616163 171 18339081596215328030
10967382 1 18411698759787431235
1100329 8 18267026244155532065
11132069 177 18341324552828254248
11578080 2 13683815278874623377
11680986 33 18052247698620362609
12403814 3 17748819726572768221
13027679 85 18269555103740575105
13132413 78 18339926033835053428
13140716 1 18268146646229877520
13380535 76 18412540990053072142
14223421 5 18050849922693004820
14790565 3 18339654364490966033
15042514 8 18409165536948515522
15196674 1 18412543176254352559
15536298 74 18129097827551856494
16945 1 18411421678551753826
193761 8 17906731754221133793
19591789 44 18411981372919919315
20510252 161 18270960116096898713
20588541 1 18413106156172201315
20715895 44 17755847633299962869
20739085 24 17977699453248165433
21029758 27 18262243317124905925
21267235 1 18340494369598439814
21501502 16 17981888540540593424
2334 1 18123747827219597168
23366157 5 17972044639266334546
23402539 116 18343007887723533461
23419403 2 16039344243963866977
23557571 272 18270976751079872254
23558518 356 17904768769288342801
23559900 14 18272090509604798692
238 59 15950736358080646708
2748010 2 18125148592053471392
335352 9 18195808470906040086
34934 24 18410004451029028362
350125 39 18049730916699211233
4340502 62 16950286178875768059
44154327 71 18410014316875057316
5104073 3 18339359669287518059
58051976 378 18196647393940731284
589210 1 17906451383008878681
7364860 26 18127691518094778622
9709674 26 18342460326765073374

> <PUBCHEM_SHAPE_MULTIPOLES>
376.37
6.04
3.85
0.68
3.17
0.22
-0.01
-1.71
-0.02
-0.94
0.12
-0.01
0.04
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.236

> <PUBCHEM_SHAPE_VOLUME>
203

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$