8708
  -OEChem-10131909093D

 43 44  0     0  0  0  0  0  0999 V2000
   -3.6573   -1.4578    0.3966 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -0.9106    0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    0.1098   -0.1544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976    0.0647    0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    1.0294   -0.2858 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082   -0.7605    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038   -0.6170    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    1.2824    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -0.0174   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3591   -1.8371   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    2.2347    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567   -0.4078    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -0.6949    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336    0.6395   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402   -1.2382    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776    0.9224   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    1.4567   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4391    0.0119    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5396    1.2925   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6311   -1.1029    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427   -1.1747    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -1.6195   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    0.0107   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4713   -0.9181    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202    1.8825    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481    1.0029    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    0.3475   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    0.8010    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391   -2.6590   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630   -1.6023   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3861   -2.2180   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208    1.8683    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2268    2.4388   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811    3.1938    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -2.2770    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    1.6129   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    2.4971   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8874    2.1690   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2845    1.5011    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0544    1.1708   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4505   -1.4405    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481   -1.9247   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6969   -0.8570    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8708

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
12 0.08
13 0.04
14 0.23
15 -0.15
16 -0.15
17 -0.15
18 0.46
19 0.37
2 -0.36
20 0.37
3 -0.81
35 0.15
36 0.15
37 0.15
4 -0.82
5 -0.57
6 0.27
7 0.27
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
3 4 5 18 cation
5 1 5 13 14 18 rings
6 12 13 14 15 16 17 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>
0000220400000002

> <PUBCHEM_MMFF94_ENERGY>
54.0742

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18114739443181955104
10968037 39 18259705597248729783
11045977 3 18410856594358250344
11315181 36 18272655645168975305
11524674 6 17060336323159163231
11578080 2 14403809509637485529
12166972 35 18334861610748740020
12236239 1 17385723582200350291
12403259 415 18187919552396928412
125118 31 18410293601239651080
12516196 113 18412262852423991753
12616971 3 17418364793074850188
13288520 33 18408324385152377255
13533116 47 17988925561794090050
1420 363 18409169904750673382
14251732 16 18410855503331120475
14251764 18 18412267268298913185
14251764 46 18060418001769277802
14341114 176 18411984676172049048
14933364 13 18411420609331815432
15716309 27 18131913776063238151
17844677 252 18271251538850719920
20281389 69 18333730208408204537
21130935 74 18413392037933694075
21150785 3 17846770820251832149
21267235 1 18260837020858204435
21315763 28 18413388730824102475
220451 1 14418137326751287770
221357 26 18343584015370159992
2297311 6 18409173177436540892
23035841 295 18260830379905081771
23402539 116 18410007754254790951
23559900 14 18341324604294359713
3004659 81 17749113300873258820
335352 9 18333449833992524901
34797466 226 17846225483484706716
3545911 37 18260830375910768694
4073 2 18114466772856578890
42788 4 18410855455833207498
4463277 17 18408884040480851545
5104073 3 18260828137984661136
542803 24 16630811019067122474
59755656 215 18261396607261908810
59755656 520 16877943845285778995

> <PUBCHEM_SHAPE_MULTIPOLES>
394.63
19.19
1.82
0.73
6.27
0.3
-0.01
0.5
-0.07
1.52
-0.01
0.31
-0.02
1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.501

> <PUBCHEM_SHAPE_VOLUME>
235.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$