5318565
  -OEChem-06042102453D

 26 27  0     0  0  0  0  0  0999 V2000
   -1.9874    0.6473   -0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    2.4171   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -1.1139    0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    1.5596   -0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    0.1933   -0.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -1.1719    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686    0.1762   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    1.1044   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970   -1.6001    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -0.6801    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    0.6688   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499   -2.0851    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -1.6312    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814   -0.2083   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    3.2576    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169   -1.5338   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -2.6474    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629   -3.1358    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423   -2.3067    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    1.0903    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631    2.9127    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    4.2706    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917    3.2823    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -1.8100   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636   -0.7236   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -2.4085   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318565

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.23
10 0.08
11 0.08
12 -0.18
13 -0.14
14 0.71
15 0.28
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.36
20 0.45
3 -0.36
4 -0.53
5 -0.57
6 0.03
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
005127A500000002

> <PUBCHEM_MMFF94_ENERGY>
69.5718

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.475

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334570243950182563
104564 63 18196094335075400977
10608611 8 18263921219144745645
10967382 1 18337389447592983179
11132069 177 18410003351522844362
11471102 20 18336820979091961279
11680986 33 18266176313019005579
116883 192 18198912422290592086
12032990 46 18410016532788271955
13140716 1 18409164424367246338
13571099 22 18341611555264311863
14115302 16 18041010513675080182
14648413 74 18120371214284063921
14911166 2 18335701602765980031
15196674 1 18408885174389238399
15442244 35 18411420622269328497
15536298 74 18341049704896345354
15848700 24 18341604902106815038
16945 1 18265613186972067898
17990270 104 18265049326253555754
18186145 218 18040990756725226599
193761 8 17905044012161933803
19591789 44 17043462934103056011
20510252 161 18198336261059985856
21029758 11 18412819179579923645
21267235 1 18409456877148717187
21501502 16 18264204892997298183
21524375 3 17047960494843248352
221490 88 18191592067199602803
2334 1 18337109098045611538
23402539 116 18271795775188534127
23463225 33 18407757045104231794
23557571 272 18057329384399128646
23559900 14 18411702127981080580
2748010 2 18337387244422622270
3071541 12 18265617778118248348
3084891 72 18337105644834338131
53812653 166 18195804295934188024
63268167 104 18337394958199496041
7364860 26 18124596645848551400
7832392 63 18411978087681654395
81228 2 18265624173598475648
8809292 202 18259989279427583387
9709674 26 18192431003145823067

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
5.5
2.86
0.71
0.34
2.16
-0.01
-2.49
0.91
-0.4
-0.4
-0.14
0.02
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.45

> <PUBCHEM_SHAPE_VOLUME>
165.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
