21642823
  -OEChem-04262407203D

 20 19  0     0  0  0  0  0  0999 V2000
   -0.0121    1.3146    1.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    0.3550   -0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -2.1360   -0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    0.2913    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    0.4552   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    0.4916   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507   -1.0544    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    0.2827   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    1.4620   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -0.2555   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -0.2375   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512    1.4990   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -1.1692    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -1.1195    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -0.7475    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    0.5202   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315    0.9489    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    2.1761    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    0.4951   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -2.9550    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21642823

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 0.28
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
014A3E4700000001

> <PUBCHEM_MMFF94_ENERGY>
15.8106

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12129343168570220499
16714656 1 18040715913035290829
21040471 1 18334011717870968332
24536 1 17985015741052714708
29004967 10 17060062578864452532
5084963 1 16370724820392458772
5943 1 14618571815067514112

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.54
1.47
0.96
0.49
0.94
-0.1
-0.67
0.33
-0.17
-0.06
-0.01
-0.16
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
267.273

> <PUBCHEM_SHAPE_VOLUME>
94.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$