5316858
  -OEChem-03242309013D

 34 37  0     0  0  0  0  0  0999 V2000
   -0.6787    2.2226    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -2.3064   -0.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001    1.7618    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828   -0.8312   -0.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -1.8454   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304    0.7473    0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313   -3.7761   -0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    3.6921    0.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -0.1696   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291    0.0857    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773   -1.4708   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    0.8986    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    1.3870    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -0.9825   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    0.7024    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -1.6893   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392   -0.6013   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -2.6184   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950   -0.7862   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    2.5345    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073    1.6055    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    0.5175    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926    1.9189   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0314   -0.9964    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -2.6977   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    2.6136    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   -1.5873    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983   -0.0135   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871    1.4917   -1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463    2.9904   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2612    1.4691   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135   -0.0992    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307   -1.8687    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0974   -1.1571    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 27  1  0  0  0  0
  6 22  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  2  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5316858

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
11 0.09
12 0.08
13 0.09
14 0.08
15 0.08
16 -0.15
17 0.08
18 0.63
19 0.08
2 -0.23
20 0.63
21 -0.15
22 0.08
23 0.28
24 0.28
25 0.15
26 0.15
27 0.45
28 0.45
3 -0.36
4 -0.36
5 -0.53
6 -0.53
7 -0.57
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
6 1 9 10 12 13 20 rings
6 10 13 14 19 21 22 rings
6 2 9 10 11 14 18 rings
6 9 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
15

> <PUBCHEM_CONFORMER_ID>
005120FA00000001

> <PUBCHEM_MMFF94_ENERGY>
111.4405

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.885

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18195248815119382966
10498660 4 18338519638367320516
10693767 8 17914877778215955263
10967382 1 18411418449052916814
1100329 8 18196092363648417498
12035758 1 18339360889327112346
12403259 226 18408881871612167853
12553582 1 18339634637879319764
12838862 33 18267566048561895584
13132413 78 18413388717818089365
13140716 1 18266460893046048802
13583140 156 17096063892572429099
138480 1 17762618395501295822
14790565 3 18410866472646653860
15081414 286 18342466945404258000
15196674 1 18410292480305167734
16945 1 18122903397915272644
19591789 44 18411136909467242814
20028762 73 18058168504602246799
20510252 161 18272090474300860552
20739085 24 18265357060771233593
20905425 154 17910114612255757566
21197605 99 17834691757282461915
21267235 1 18410583902595103378
21279426 13 18265895765528384294
21421861 104 17684090184128427594
221490 88 18264212580824922561
22182313 1 18340498784940767463
2334 1 18411418427456637622
23402539 116 18271233967970434310
23558518 356 17541375086972602122
23559900 14 18342736279004126190
238 59 17976215219934835149
2748010 2 18411136930825729518
335352 9 18339644558979408846
34934 24 18338508638713553613
350125 39 18337677515888162897
5104073 3 18410009897184762584
7364860 26 18197216060464358168
7832392 63 18196932395338974662
9709674 26 18338519741299245167

> <PUBCHEM_SHAPE_MULTIPOLES>
446.95
8.3
3.52
0.71
1.38
0.11
0.02
-0.44
0.51
-0.26
-0.18
0.54
-0.04
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1017.773

> <PUBCHEM_SHAPE_VOLUME>
232.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$