77547
  -OEChem-06042102363D

 23 23  0     0  0  0  0  0  0999 V2000
    2.3884   -0.2970   -0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192    1.5258   -0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834   -1.1607   -0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    1.8156    0.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    0.2088    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021    1.1012   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -1.1395    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186    0.6452   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019   -0.7032    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -1.5956    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    0.6843    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    0.0551   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990   -1.1400   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    2.1539   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -1.8559    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -2.6480    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    0.8942   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    0.3471    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -0.9058   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147   -1.9934    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -1.4551   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    1.0392   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877   -2.1170    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77547

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 0.63
12 0.28
14 0.15
15 0.15
16 0.15
2 -0.53
22 0.45
23 0.45
3 -0.53
4 -0.57
5 0.09
6 -0.15
7 -0.15
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00012EEB00000001

> <PUBCHEM_MMFF94_ENERGY>
29.7516

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18341889659203190384
10608611 8 18339355374547451272
10751810 167 18040723558483356854
12032990 46 18336550529096014755
12186901 62 17894909611962623047
12716758 59 18336260236371831123
12932764 1 17385710400930069944
13690532 89 18412545409779907682
14325111 11 18409164428482780640
14911166 2 18338793420857377861
14993402 34 17022620896482068782
15219456 202 18271238426009616712
15775835 57 18041560234875664561
16945 1 18188764076084732811
17804303 29 18410298016333369964
17870717 6 18198080109506066174
18186145 218 18408877425825280648
1986462 14 18408324371528958262
200 152 17561358491827012527
20201158 50 18272374152838510374
20645476 183 16877941676226859475
20871999 31 18260276248025648606
23402539 116 18341605993081177837
23403322 49 18270688550316667062
23552423 10 18042684077619688514
23559900 14 18340765958615060706
2748010 2 18337099185229508737
6333449 129 18410008832312414693
69090 78 18201432640211875751
7364860 26 18196373843437612088
8809292 202 18335425715631470210

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
6.99
1.67
0.68
5.26
0.11
0
-1.59
-1.33
-0.52
0.08
0.1
0.01
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.833

> <PUBCHEM_SHAPE_VOLUME>
139.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
