644574
  -OEChem-05102419153D

 35 37  0     0  0  0  0  0  0999 V2000
    0.7897   -0.0663    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -1.0296   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540    2.4662    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445   -3.0164    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677    2.0826    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    2.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557    0.2794    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    1.1080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    0.8366    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123   -1.1067    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045    0.2965   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911   -1.6640   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9562    0.5507   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130   -0.8353   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650   -1.1194   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558    1.0525   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322    0.1337   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -2.4775    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608    3.2252   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801   -3.5184   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -1.7829    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741    1.1282   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338   -1.2024   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    2.1318   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    0.3597   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998   -3.0289   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208   -2.4529   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001   -3.0284    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    3.0571    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449    3.0571   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747    4.2824   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186   -3.2304    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144   -4.6114    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179   -3.2310   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644574

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.28
10 -0.15
11 0.14
12 0.48
13 0.08
14 -0.15
15 -0.15
16 -0.04
17 -0.15
18 -0.15
19 0.18
2 -0.28
20 0.28
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.36
4 -0.36
5 -0.34
6 -0.34
7 0.05
8 0.08
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 5 6 9 12 rings
5 2 11 16 17 18 rings
6 7 8 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0009D5DE0000001A

> <PUBCHEM_MMFF94_ENERGY>
52.8216

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18194402427805453859
10595046 47 18335143141723133596
10616163 171 18411700980470633358
10693767 8 17767668814076961775
11036077 51 18198348351588382289
11405975 8 18340486673560286736
11796584 16 18268711615625081482
12107183 9 17975974255052691200
12403259 226 18269550701494250305
12555020 224 18337380548853256495
12643181 29 18194119612941599270
12916754 54 18339363101446441137
13140716 1 18269562805054657033
13167823 11 18335420153975577018
13583140 156 17774429581724989640
13675066 3 18060132146384867656
13911852 28 18050569840120135251
14420673 8 18268154154270989230
14508225 48 18266727160445956469
14790565 3 17691128136821095593
14866123 147 18412267212533131275
15042514 8 18409735101705116227
15196674 1 18410573955703891014
15250474 111 18261664892525922706
15352361 1 18338516447038217078
17492 89 18338234985004443578
17804303 29 18413390959986254929
17844677 252 18411426115796711800
1813 80 17313106341418744860
19141452 34 18336829676073973844
20281475 54 18408041823258946364
20286276 3 18410579513091372408
21065198 57 18411980252350589264
21065201 7 18411127031221713144
21267235 1 18409457972291037474
21478907 32 18338516464845586891
221490 88 18264492965043509296
23402539 116 18343013385846512629
23559900 14 18340758334051715073
335352 9 18266741281385977845
4073 2 18260553338136272770
4214541 1 18410855426058931044
44062 13 18411984632879582230
5104073 3 18343862204380093040
5365585 94 18042413597807638451
53777708 50 18335995262581045500
559249 180 18263923233289365218
573450 72 18334569118921926208
5924683 9 18413387657193204163
59755656 520 18265608793869773685
633830 44 17022914427991323720
77188 2 18050568749340204317
77779 3 18410575076632508404
7970288 3 17979352285492176959
9709674 26 18271249313709462294

> <PUBCHEM_SHAPE_MULTIPOLES>
398.73
12.28
3.53
0.59
11.87
1.18
0
6.05
0
-4.71
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.429

> <PUBCHEM_SHAPE_VOLUME>
219.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$