20220770
  -OEChem-05062419553D

 24 25  0     1  0  0  0  0  0999 V2000
    0.4608    2.1774    0.1419 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660    1.8342   -1.1888 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -0.9177   -0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -1.3599   -1.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820   -2.0188    0.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -0.5737    1.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508   -0.3820   -0.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.4177   -0.2249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5225    0.7254    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8696   -0.6426   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -0.2998   -0.3693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9404   -0.1477    0.5227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7860    1.1928   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048    0.9436    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -0.9490    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    1.2079   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148    0.5651    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393   -0.8068   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069   -0.8325    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158    1.6020    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564    0.5070    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    1.5555    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852   -1.2855    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -2.4596    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20220770

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
56
63
11
65
45
30
26
55
38
23
51
53
20
60
42
6
43
66
52
28
57
17
64
14
16
19
39
15
59
67
7
47
33
5
18
58
8
50
36
12
41
49
37
4
27
68
29
10
62
34
48
9
32
22
3
31
35
25
24
13
21
44
2
54
40
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.58
11 0.42
12 0.28
13 0.46
15 0.66
2 -0.38
23 0.4
24 0.5
3 -0.68
4 -0.57
5 -0.65
6 -0.57
7 -0.59
8 0.05
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 11 anion
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 15 anion
4 7 8 9 10 rings
7 1 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
01348B6200000001

> <PUBCHEM_MMFF94_ENERGY>
30.979

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.096

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18336548222651006761
10980938 120 18335986453608019196
11031198 65 18041570255282552564
11086676 242 18339364067450345880
12326174 3 17821997736266158216
12423570 1 12440183446764209000
12644460 14 18337128820598771169
13172582 1 18059850641089996477
13380535 21 18042417987189620818
13538477 17 18128530651340086215
14993402 34 18059584628106613813
15219456 202 16805311219408416124
15775835 57 18340499957567241333
16945 1 17973157336000337877
18186145 218 17095527270900297193
19422 9 18411422812745003363
19786989 88 16951404502122872028
19873495 37 18195264427350981692
201361 129 18261966239983631924
20279233 1 16008745853248965817
20559304 39 18343016722323600521
20645476 183 18271533107931479199
20645477 70 18040709273443404755
21501502 16 18409171004557823665
22112679 90 18201145650533801036
23463225 33 18341898446110263343
23493267 7 18200053831144966191
23557571 272 15051726521696540033
23598291 2 18410576175848522877
25 1 18043543900277154340
2748010 2 17406838380087872149
298252 57 17914357885372628444
528862 383 18114462348538765720
528886 8 17774457086558429388
53812654 25 18131060558675499293
7364860 26 18408045117583121860
77492 1 18342457062431146485
81228 2 17251143174730817208
81539 233 17604716702134509740
88987 49 17274814813435157236
9981440 41 16831498559106265616

> <PUBCHEM_SHAPE_MULTIPOLES>
287.93
5.67
1.95
1.36
3.38
0.31
0.02
0.24
-0.58
-1.65
0.03
-0.14
-0.34
-1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.917

> <PUBCHEM_SHAPE_VOLUME>
172.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$