7542
  -OEChem-10191916263D

 22 22  0     1  0  0  0  0  0999 V2000
   -2.8915    2.5010    0.4011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8295   -0.8312   -0.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    1.1275    0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    1.0086   -1.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531   -0.4189    0.4353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4917   -0.6161   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -1.6420    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    0.6808   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -1.6927   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721    0.6285   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    0.9015    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319   -1.4720   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -0.1750    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    0.0278    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -2.0874    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514   -2.4122    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516   -1.3946    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715    1.5218   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -2.7053   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216   -2.3103    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574   -0.0183    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    1.8116    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7542

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.66
11 0.18
12 -0.15
13 -0.15
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.5
3 -0.65
4 -0.57
5 0.34
6 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 10 anion
6 6 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00001D7600000001

> <PUBCHEM_MMFF94_ENERGY>
32.6951

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.437

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18272088279488175920
12162725 195 18410570643878001915
12251169 10 18263078816790918835
12346645 44 18336264647630265506
12932764 1 17846776338367136511
13764800 53 18272942600339449833
13839132 238 18199760158619306333
14144814 61 18410854360669379099
14325111 11 18411699855135947531
15442244 35 18265046929973028018
15669948 3 18343298210391272871
15775835 57 18410578379056203296
16945 1 18339643463794519927
201361 129 18260832588040205992
20510252 161 18273218599369839241
20525323 117 18411692218689480519
20871998 184 18129948995934357215
21501502 16 18410291376409077299
21524375 3 18125154927742266573
22445834 79 18041835099877049763
22802520 49 17273439208630641556
23402539 116 18200865279981104487
23552423 10 18260264127095676290
2748010 2 18196668297836587903
3248919 1 18410001118182139287
369184 2 17968092015022811727
7097593 13 18044926879488023330
7364860 26 18341894048438811766
8030462 33 18409164445678500246

> <PUBCHEM_SHAPE_MULTIPOLES>
251.8
5.99
2.14
0.87
1.78
0.44
-0.06
1.81
0.82
-1.15
0.2
0.51
0.07
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
509.688

> <PUBCHEM_SHAPE_VOLUME>
148.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$