4681224
  -OEChem-04262408353D

 46 48  0     0  0  0  0  0  0999 V2000
   -3.6266    0.1509   -1.4864 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419    1.1174   -1.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   -0.7526   -2.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741   -0.0805    0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -1.4447   -1.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863   -0.2782    0.8183 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7811    1.2624    1.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739   -0.7618   -0.1426 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    0.5903   -0.1783 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    0.1480    0.7529 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1669   -1.6917    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9011    0.0171    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -2.6738    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6227   -0.9404    1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545   -1.9434    2.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    1.0246   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201    0.4657   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    2.2557   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    1.1570   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866    2.3975    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688    2.9468    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    3.1608    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -0.6352   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -0.9789   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083   -2.0601   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338   -1.8350   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -0.6178    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -1.1351    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654   -2.2598   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470    0.6711    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2005    0.6341    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -3.3349    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474   -3.3086    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3988   -1.4838    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269   -0.3738    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -2.6666    3.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621   -1.4194    3.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -0.4961   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171    2.6995   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617    3.9118    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513    1.1299    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    3.3966    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    4.1121    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    2.5870    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -2.9155   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876   -2.4842   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
  9 41  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
4681224

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
30
50
26
56
68
8
57
23
69
44
22
72
55
10
42
39
61
70
31
54
14
63
7
58
41
37
66
21
36
43
13
65
25
11
73
35
60
19
49
52
74
24
20
28
45
15
16
64
12
59
38
53
62
40
46
2
32
33
18
47
27
3
67
29
4
6
9
48
51
34
5
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.45
10 0.96
11 0.36
12 0.36
16 -0.01
17 -0.15
18 -0.15
19 0.12
2 -0.65
20 -0.14
21 -0.15
22 0.14
23 0.71
24 0.05
25 -0.15
26 -0.15
27 0.22
3 -0.65
38 0.15
39 0.15
4 -0.28
40 0.15
41 0.37
45 0.15
46 0.15
5 -0.57
6 -0.52
7 -0.52
8 -0.85
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 9 donor
5 4 24 25 26 27 rings
6 16 17 18 19 20 21 rings
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00476E0800000001

> <PUBCHEM_MMFF94_ENERGY>
49.2891

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.933

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17110426503955983645
11135609 12 18261680354260293801
11488393 25 17752783594961920533
11796584 16 17822285769109368675
121448 382 17458348511358434491
12553582 1 18130801057015336653
12596602 18 17821442461719936480
12633257 1 16487257659984675307
12788726 201 18124585384977376217
13544653 18 18342174457788548468
14251751 18 17821732766300295834
14251764 30 16444777028172545187
14765038 42 17489594484547429914
14840074 17 17847065492792559854
15183329 4 10953456324040575664
16110190 28 18272660085869863883
17349148 13 16153716414063430394
17844677 252 17774721944818030484
17980427 23 16128656375282296457
18927931 339 18271811163924454838
19611394 137 18336549417374433090
20642791 268 16916798395877904729
21521239 73 13046227229206278849
21623969 137 18341617027184730114
23559900 14 18334848429035133580
329604 57 18260557752729546100
392239 28 18343015614665312266
4073 2 18337392630796836746
469060 322 17386305219804364099
484985 159 18261121721244546043
5104073 3 18199186188217770546
5326457 24 16588295047689145626
57527295 17 18120625017630395511
6371380 46 18260551113665083737
9862886 166 17967817153926407003

> <PUBCHEM_SHAPE_MULTIPOLES>
509.34
14.77
3.05
1.79
17.94
1.33
-0.12
-7.48
5.3
-1.48
1.13
-2.36
-0.54
3.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1077.516

> <PUBCHEM_SHAPE_VOLUME>
286.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$