22022550
  -OEChem-06282409283D

 30 29  0     0  0  0  0  0  0999 V2000
   -1.7940    0.2808    0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -0.2800    0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   -0.5454   -0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327    0.5449   -0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5302   -0.8309   -0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    0.8305   -0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7267    1.2993    0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265   -1.2997    0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -0.4746    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    0.4763    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -0.5628    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    0.5625    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879    0.2977    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   -0.2981    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382    0.0923   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.0927   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -1.1257    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521   -1.1157   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    1.1272    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    1.1171   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -1.1913   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -1.2283    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287    1.1913   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    1.2282    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848    0.9712   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068    0.9140    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846   -0.9716   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068   -0.9144    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4184   -0.4145   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182    0.4140   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  1  0  0  0  0
  6 30  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22022550

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
8
48
40
28
5
34
31
14
25
2
29
33
42
23
24
20
16
22
11
4
60
26
21
45
17
1
32
41
18
58
46
44
47
37
57
52
50
49
36
19
54
7
38
3
53
13
15
12
10
30
43
59
27
9
39
51
35
55
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.28
15 0.87
16 0.87
2 -0.56
29 0.5
3 -0.43
30 0.5
4 -0.43
5 -0.65
6 -0.65
7 -0.57
8 -0.57
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 5 7 15 anion
3 6 8 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0150099600000006

> <PUBCHEM_MMFF94_ENERGY>
25.5988

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.714

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18202004335557163673
12091667 2 18413389844011857923
13533116 47 17168132404749403760
14251764 18 18410855460128161805
14251764 46 18410292514474989027
17834076 25 18410573989446418439
18006028 8 17704071793676692497
20281389 69 18333730213098947140
20621476 8 17894910698515417807
21315763 28 18411418432131627429
22224240 67 16008748034997361432
23035841 295 11818995188286595345
23402539 116 17989201564254530525
23521765 1 18341895198935613445
28498 318 18342176627380048494
33532 11 18334573517122002642
33684 2 18410572885639836371
42788 4 18410855464528741064
57583515 80 18408044009486750065
59567204 34 18272090436628207329
59755656 520 18187359952576507059
8209 1 18410855468718096389

> <PUBCHEM_SHAPE_MULTIPOLES>
282.32
24.59
0.95
0.57
0
0
0
0.01
-0.38
0
0
0
0
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.628

> <PUBCHEM_SHAPE_VOLUME>
173.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
