70683040
  -OEChem-04172420213D

 27 27  0     0  0  0  0  0  0999 V2000
   -6.0822   -0.7160    0.6294 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -1.0448    0.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596    0.7585   -0.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989   -0.0595    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    0.7855   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    0.3663   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    0.4310   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -0.5330    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -0.5391   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    1.0730    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990   -0.1751    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -0.8671   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513    0.7451    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112   -0.2249    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -1.1151   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    0.0095    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367    0.6866   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    1.8484   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    1.4060    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267    0.3429   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -0.4611    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -1.5727    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -1.0476   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    1.8288    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425   -1.6266   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    1.2570    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7003   -0.8248    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
M  ISO  1   1 123
M  END
> <PUBCHEM_COMPOUND_CID>
70683040

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.08
10 -0.15
11 0.66
12 -0.15
13 -0.15
14 0.08
2 -0.65
23 0.15
24 0.15
25 0.15
26 0.15
27 0.5
3 -0.57
5 0.14
7 -0.14
8 0.06
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 11 anion
4 4 5 6 8 hydrophobe
6 7 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
043689A000000001

> <PUBCHEM_MMFF94_ENERGY>
21.3118

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 16128659647725252514
10912923 1 18413388744146880336
11401426 45 8214142949729254654
114248 4 14996281426819184532
12236239 1 18409169917730455817
12251169 10 17704072906400035621
12507560 40 17203057270450470941
12714333 28 9223232936102485635
13288520 33 17385725807652734099
13675066 3 15554441916686306012
14123238 8 18412827988689554156
1420 363 17312824878936487034
14911166 2 12901545771800128103
15242439 84 13984664762830981773
15501527 16 15554448496259673067
15501527 24 11169913909572436601
17834072 33 18411701014988315444
17834072 8 12175628395322345640
17834076 25 9511462212431281257
17844677 252 17603305929979350420
17870717 6 14490194873349435555
1813 80 18187940447196500556
187816 3 13118000007299845509
19784866 240 17676493860788672599
200 152 17603583032599978525
20279233 1 15430039837797826952
20281389 69 13039192489471972675
20374829 77 14779550119058924273
20645477 56 16200434654701195797
20645477 70 16733254656785255338
20767249 213 11455891364871335683
20871999 31 13334728038538291863
21637258 2 18113895013967262299
2297311 6 17274835652759317624
23402539 116 18040994020836886085
23402655 69 8502381022414991939
23559900 14 13768219344830577757
26918003 58 18335987536572553283
351380 3 18335135401538061867
3545911 37 16415485938848643452
42788 4 17894630352883088220
5104073 3 17489018396130970587
542803 24 15195284235606826040
69474 34 16558749040231790777

> <PUBCHEM_SHAPE_MULTIPOLES>
288.31
14.46
1.06
1.02
10.8
0.05
0
-3.12
4.35
-0.59
0.03
-0.21
-0.09
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
558.741

> <PUBCHEM_SHAPE_VOLUME>
177.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$