143678
  -OEChem-04182402243D

 48 54  0     0  0  0  0  0  0999 V2000
   -1.2011   -0.7912    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862    0.6443    1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -1.4356    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    1.4356    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -0.6442    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007    0.7915    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -0.7914   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    0.6441   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -1.4356   -1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    1.4355   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -0.6443   -1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.7913   -1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691    2.8600   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924   -1.5765    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694    2.8600    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -1.2836   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    1.5766   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    1.5767    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    1.2837    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -1.2834    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -1.5768   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -2.8601    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -2.8601   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614    1.2835   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421    3.4921   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    3.3920   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -2.6046    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -1.1900    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495    3.3920    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    3.4920    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -0.7875   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -2.3020   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    1.1902   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    2.6047   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626    0.7877    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036    2.3022    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    1.1903    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    2.6049    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -2.3019    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620   -0.7874    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -3.4922   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -3.3920   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -1.1904   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127   -2.6049   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -3.3921    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -3.4921    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620    0.7874   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    2.3020   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  3 22  1  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 21  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 24  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
143678

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.14
10 -0.14
11 -0.14
12 -0.14
13 0.14
14 0.14
15 0.14
16 0.14
17 0.14
18 0.14
19 0.14
2 -0.14
20 0.14
21 0.14
22 0.14
23 0.14
24 0.14
3 -0.14
4 -0.14
5 -0.14
6 -0.14
7 -0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0002313E00000001

> <PUBCHEM_MMFF94_ENERGY>
235.2131

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.153

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18342176682507630901
10948715 1 18410574002352841581
12423570 1 8384287967359347795
13140716 1 18410573959381647464
141345 1 13528742649889062035
144361 1 18194683661561888781
14817 1 10789350295909541986
15881359 60 18194118504079790349
16945 1 18194402177995243526
20691752 17 17914325780713837829
2334 1 18410856606884429827
23419403 2 18273500082472253968
2748010 2 18410575101842948616

> <PUBCHEM_SHAPE_MULTIPOLES>
493.91
3.19
3.19
1.89
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1143.643

> <PUBCHEM_SHAPE_VOLUME>
229.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$