12122
  -OEChem-09232115503D

 19 19  0     0  0  0  0  0  0999 V2000
   -2.8733    1.7567    0.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    0.3120   -0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    0.3227    1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303   -0.2526   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -0.0735   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    0.8494   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -1.5223   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    0.6816   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -1.6902    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121   -0.5881    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    0.2043    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    0.7583   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -0.9751   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    1.8423   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -2.3887   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -2.6788    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -0.7323    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477    1.4580    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    0.4922    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12122

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.66
14 0.15
15 0.15
16 0.15
17 0.15
18 0.45
19 0.5
2 -0.65
3 -0.57
4 -0.14
5 0.2
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00002F5A00000001

> <PUBCHEM_MMFF94_ENERGY>
20.9321

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340206405052446643
124424 183 17917710167650596038
12932764 1 17775566476653145062
13024252 1 13551182295312210071
13839132 238 18271250408736056125
14325111 11 18410858733072602558
15219456 202 18202011988466374014
15775835 57 18260830362804223512
16945 1 18337681909418017855
19422 9 17894353302255565826
20645464 45 18130795554887864862
20653085 51 16415758634880604617
20871998 184 18270126849702876207
21040471 1 18336557001643190031
22445834 79 17676480653347538818
23235685 24 18411417271920758421
23402539 116 18340759434201321703
23552423 10 17463702244022464269
2748010 2 18191885422271820383
369184 2 17917428756592135583
5084963 1 18130797801150485742
53812653 166 18271249326615339553
54338 74 18115299124205951191
6333449 129 18343582949674672367
75552 356 18335140929081512614

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.74
1.49
0.88
2.97
0.15
-0.1
-1.14
-0.62
-1.36
-0.02
0.42
-0.02
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.88

> <PUBCHEM_SHAPE_VOLUME>
118.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$