5425479
  -OEChem-04262414563D

 27 28  0     0  0  0  0  0  0999 V2000
   -3.0634    0.2053   -1.3940 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659   -1.3519   -0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -0.1569   -0.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    3.1650    0.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996   -0.7986   -0.2523 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    1.4616    0.0159 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -2.2023   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    0.9346    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -0.5085   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    0.1355   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    1.9716    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    1.3177    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562   -2.9146    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    0.4885    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -0.1222    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0951   -0.8586    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669   -0.7661   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -2.7059   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -2.2680   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    2.1410    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    2.3735    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622   -2.4499    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -2.8867    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -3.9630    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -0.0599    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7518   -1.4275    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0414   -1.2227   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5425479

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 0.69
11 0.62
12 -0.11
14 -0.01
15 -0.15
16 -0.15
17 -0.11
2 -0.57
20 0.37
21 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.57
5 -0.42
6 -0.49
7 0.3
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0052C94700000001

> <PUBCHEM_MMFF94_ENERGY>
38.5189

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18114750424996365395
10967382 1 18411702118657701950
10980938 120 18412545418301114654
11471102 20 18339922718194108301
11615757 297 18272654579879870583
12032990 46 18340776953019182076
12236239 1 17561367314132885079
12553582 1 18195535783248092627
13140716 1 18124030393117994824
13296908 3 18262800662087723879
13862211 1 18412261723375172086
14251717 144 18340768229698004271
14252887 29 17917439700522123454
15375462 189 18273217499663071379
16945 1 18411979195398075380
19049666 15 18114177493633692273
19433438 38 17967809440386527135
200 152 18202278130789366517
20201158 50 18334861627585211123
20645477 70 18413384350353216807
21452121 199 18191291694334764802
21501502 16 18266463092058936512
21639500 275 18268702973617963269
221490 88 18265619973031068459
2255824 54 18269558402054042316
22854114 111 18341051929589301357
23184049 29 17977103457721110954
2334 1 17763463215657440172
23402539 116 18272931579542824540
23526113 38 17967536748428189059
23559900 14 17968089772775635094
2748010 2 18196929972634437660
33824 294 18337953497242863083
7364860 26 18271525411207854448
77492 1 17489310828017366309
81228 2 17548697378856750561

> <PUBCHEM_SHAPE_MULTIPOLES>
326.13
6.94
2.63
0.96
3.43
0.17
0.06
-2.57
0.34
-2.59
-0.48
0.77
-0.18
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.452

> <PUBCHEM_SHAPE_VOLUME>
184.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$