123228
  -OEChem-06302402203D

 22 22  0     0  0  0  0  0  0999 V2000
   -1.4629   -0.8430   -0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051   -0.7288    0.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    2.4342   -0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    2.5451    0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    0.1581   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241    0.1493    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    1.5563   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    1.6102    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -1.2572    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -1.1173   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -2.3618    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600   -2.1452   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -1.6311    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -0.4143    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436   -1.5444   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   -0.2333   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7849   -2.7055    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369   -2.0138   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127   -3.2125   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -2.4607   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -1.7365    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -3.0249    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123228

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.36
10 0.28
2 -0.36
3 -0.57
4 -0.57
5 0.01
6 0.01
7 0.64
8 0.64
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
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>
0001E15C00000002

> <PUBCHEM_MMFF94_ENERGY>
42.8963

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17691126362803630941
10219947 1 17687459483172758561
12138202 78 18339075020445921837
12716758 59 18050279263658402594
161256 15 18339082716943115132
16945 1 18263916640477681449
18534176 82 17982453698550297254
193761 8 18410853274011420325
20645476 183 17610632911952007046
20645477 70 18121489426627572007
20871998 184 18129379298217990310
20871998 22 18410856606905879779
23402539 116 17620739605928929180
23559900 14 17981035320578261986
2748010 2 18339345435802931964
3250762 1 18410844473623547753

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.25
3.14
0.74
0.5
0.87
0
-4.7
-0.03
-0.28
0.05
0
0
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
456.04

> <PUBCHEM_SHAPE_VOLUME>
129

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
