81221
  -OEChem-10271508533D

 22 22  0     0  0  0  0  0  0999 V2000
    2.2924   -0.0284    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494   -1.1025    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    0.2539    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    0.0520   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -1.0014    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671    1.4083   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241    1.3073   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838   -2.4539   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373    0.3632    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143    1.2016    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -1.8987   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    2.3917   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    2.2464   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -2.5837   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -2.5803    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -3.2566    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7935   -0.4696    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670    1.2857    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    0.3587   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252    1.7817    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    1.7799   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    0.9493    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81221

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 0.28
11 0.15
12 0.15
13 0.15
2 -0.14
3 -0.14
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00013D4500000003

> <PUBCHEM_MMFF94_ENERGY>
33.8598

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334577949300917857
12423570 1 11151789379390173011
12897270 3 18410575050403716885
13380535 76 18408319995073600899
14325111 11 18410856581120102176
161256 15 18194408787981664743
16945 1 18410573959550497893
193761 8 17906453220991254148
20645476 183 17750813214542929478
20645477 70 18267859485639587511
20871998 184 17911528906268236662
21040471 1 18338516460012373984
23235685 24 18409725179502591177
23402655 69 18268131095240183701
23552423 10 18120096082836944663
241688 4 17401204469601296354
2748010 2 18122063366895044013
29004967 10 18261401009597430601
369184 2 16153697765152017696
5084963 1 18202283572059340800
528862 383 18261948548854973835
528886 8 18411132575818659657
53812653 166 18343017830493890817

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.87
2
0.61
0.36
1.06
0
-1.49
0
-0.67
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.496

> <PUBCHEM_SHAPE_VOLUME>
117.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
