66714363
  -OEChem-04262411413D

 46 48  0     0  0  0  0  0  0999 V2000
   -2.3381    3.0094    0.4691 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804    3.7474   -0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    3.1454    1.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -3.8667    1.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    3.3052   -0.5521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121   -2.7567   -0.5617 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558   -0.2792   -0.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    1.2956    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    2.4586   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.8043   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570   -0.0528   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    2.3713    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    1.7188   -1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    1.5440    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    0.8916   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560   -1.3845    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379    0.3202    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280    0.9204   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -1.4055   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -1.0302    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792   -0.4302   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186    0.4474   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -2.1642    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -2.0087    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183   -1.5695    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8887   -3.8678    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122   -5.1635   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    3.6119   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507    2.9573    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    1.7772   -2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    1.4916    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332    0.3209   -2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618    0.5882    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151    1.6629   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731   -1.7266    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586   -0.7083   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    1.4786   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667   -3.2065    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -1.4946    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -1.9818   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -3.0604    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0580   -2.9485   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428   -2.1344    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579   -5.2336   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983   -5.2068   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -6.0083    0.0736 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  5  1  0  0  0  0
  1  8  1  0  0  0  0
  4 26  2  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6 19  1  0  0  0  0
  6 26  1  0  0  0  0
  6 42  1  0  0  0  0
  7 22  2  0  0  0  0
  7 25  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66714363

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.45
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 -0.15
19 0.12
2 -0.65
20 -0.15
21 -0.15
22 0.16
23 -0.15
24 0.14
25 0.16
26 0.57
27 0.06
28 0.42
29 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 0.15
38 0.15
4 -0.57
42 0.37
43 0.15
5 -0.76
6 -0.55
7 -0.62
8 -0.01
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
6 7 11 16 22 23 25 rings
6 8 17 18 19 20 21 rings
6 9 10 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>
3

> <PUBCHEM_CONFORMER_ID>
03F9FAFB00000001

> <PUBCHEM_MMFF94_ENERGY>
77.8702

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18337938014777123141
11014199 57 18337675346470898450
11315621 246 18336560313574646438
114674 6 17257935326017068835
11513181 2 17982164522228447838
11552529 35 18413107238931494184
12633257 1 17774450390520130089
12969540 37 18192987343186546644
13631057 29 18411983602651751644
138480 1 16248564337055461931
13989917 61 17183625931918802675
14020679 6 17201926916425855113
14028597 1 17270320869681272345
14251757 5 18410290281086733363
14659021 117 18337377297241402768
14844126 61 18408608032775995713
14863182 85 17400640922684980385
14866123 147 18413392025892148289
152267 14 18198335367464890350
15250474 111 18261949649195030082
15439362 3 17110154924932472149
15484559 13 14141951774323057678
15849732 13 17823708456127287269
17492 89 18121777498098795999
19141452 34 18264211301157393924
20775438 99 17189769922070327551
20775530 9 18191020308036142411
21133410 171 17543292450463290306
23559900 14 18267009742933430645
23569943 247 14260233022398866852
23728640 28 18266184941877692425
3383291 50 18339921511820137619
4616759 239 17987220172172973970
463206 1 18119813761952669643
5265222 85 17977118859600662852
5309563 4 18052540164392250287
5385378 56 17547581379668066953
56633871 153 18267877245134547899
613672 6 18051106362590346115
6201320 77 16196821625365039710

> <PUBCHEM_SHAPE_MULTIPOLES>
526.95
10.43
5.75
1.17
12.78
4.34
0.01
6.96
0.86
-8.3
-0.64
-0.37
-0.5
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1127.151

> <PUBCHEM_SHAPE_VOLUME>
292

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$