66858
  -OEChem-10091912243D

 37 38  0     1  0  0  0  0  0999 V2000
   -3.9755   -0.5873   -0.4616 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9837    0.6498   -0.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -1.2017   -1.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -1.3795    0.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    1.1409   -0.3810 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7667    1.5404   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    1.1371   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998    2.1827   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -0.2075   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984    0.5401   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    1.3553    1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546    0.1613    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    2.4585   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013   -1.2001   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.5778    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    0.3795    1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385    0.9766    2.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076   -2.5433   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -1.9211    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -2.9038    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    1.1417   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    2.6305   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    3.1103    0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    1.9760    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    0.3806   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    1.8320    1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216    1.5737   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    2.7484   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170    3.2722   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -0.9639   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    0.1352    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    0.1006    2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    1.1511    3.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -3.3086   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645   -2.2036    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -3.9498    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425    1.2962   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  0  0  0  0
  2 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  2  0  0  0  0
 11 26  1  0  0  0  0
 12 16  2  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66858

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.49
10 -0.15
11 -0.15
12 -0.01
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
25 0.15
26 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.65
5 -0.84
6 0.51
7 -0.14
8 0.37
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
4 1 2 3 4 anion
6 7 10 11 12 16 17 rings
6 9 14 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0001052A00000003

> <PUBCHEM_MMFF94_ENERGY>
57.2855

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17241058702815023860
11578080 2 18057861615808128113
12173636 292 8285324232857784473
12363563 72 17969224430379289834
12553582 1 18120675555608908834
12592029 89 18189616210449837212
12788726 201 17560818627581374593
13009979 54 17844821278440037666
13083527 12 18335409146100939440
13583140 156 18053980417630250641
13911987 19 17754476847237555700
14178342 30 17842279159963761130
14251757 17 17967534597161549627
14341114 328 16629662042401647938
14787075 74 17199377445361062792
14848160 33 18335420149343272523
15099037 8 18270684155915932473
15183329 4 17489869350566452493
15375358 24 17313387888982890816
15375462 189 17988361572078865839
15842332 3 18058188153644466168
16752209 62 17060626568664423421
17134984 74 18125146385184736519
17138139 8 17626372785902248006
17818456 19 17913215260890080697
18186145 218 16443340958137615613
18981168 100 12535065248400151986
20626108 58 18267562732968403875
20645477 70 18259983781694838262
20715895 44 17983852281984182501
21054139 6 18197775724830582348
21069387 34 18186524276114169659
21421861 104 18200613422549948481
21731516 1 18046646520184641802
23559900 14 18339916022250208800
3060560 45 18116721897027893652
33382 64 18264779933911542139
33824 294 18335704991837690956
3797600 57 17632297929768353584
392239 28 17344882261795245330
5161694 15 17022904514932290051
59391676 29 18341609308748366331
59755656 520 18124871524552483676
603831 33 18131078168210503689
7097593 13 17699863821038023570
7615 1 18129674001514670089
81228 2 17111005947005365832
81539 233 18041849535905449876
8988823 20 17273956030914878697
9709674 26 17967817162743071497
9882013 296 14333112079774947875

> <PUBCHEM_SHAPE_MULTIPOLES>
392.85
8.47
2.81
1.57
6.95
0.74
0.45
2.09
-1.24
-3.94
-0.41
0.63
-0.18
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.48

> <PUBCHEM_SHAPE_VOLUME>
224.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$