70702453
  -OEChem-04232421103D

 25 25  0     0  0  0  0  0  0999 V2000
    2.4673    0.8565   -0.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071    1.4040   -0.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705    1.0216    0.1765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -0.9710    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292    0.4010    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -1.1544   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -1.7564   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    0.2258    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    1.2938    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417   -1.6100    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -1.9853   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    2.2743    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -2.8370   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    0.9232    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    2.2978    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -1.4164    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883   -1.2479   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749   -2.6982    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -1.7070   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -1.8495    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -3.0527   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    2.6232    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    2.5878    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    2.7323   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654    1.9939   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70702453

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.14
11 0.14
12 0.28
13 0.15
2 -0.68
25 0.4
3 -0.62
4 -0.14
5 0.17
6 -0.14
7 -0.15
8 0.39
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0436D57500000001

> <PUBCHEM_MMFF94_ENERGY>
33.581

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.42

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18267306615225174221
13380535 21 18338532888183231425
13380535 76 18410283726992993992
13897977 150 18411136926657642037
14614273 12 18263921210349284317
14648413 74 18410296869714388570
14911166 2 18122346770127590959
15279308 100 18263364676887040788
16945 1 18123193402697241091
193761 8 18411421721533283226
19973954 147 18411421700079389859
20511035 2 18201707415028925046
21040471 1 18411139160072005160
21130352 189 18192711133649427420
21501502 16 18411420613468579195
2334 1 18410858788727985154
23552423 10 18408326583484867602
23559900 14 18125168139505528334
2748010 2 18411143532180115319
3071541 158 18262807237803798284
5084963 1 17986402293718311688
7364860 26 18343023285460942098

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
4.09
2.52
0.67
0.36
0.07
0.03
1.02
0.29
-0.79
0.08
0.17
0.06
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.796

> <PUBCHEM_SHAPE_VOLUME>
134.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$