644675
  -OEChem-05032420593D

 31 33  0     0  0  0  0  0  0999 V2000
   -2.4981   -0.2803   -0.8636 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    1.7395    1.2453 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    1.1842    1.3032 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -0.3076   -0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496   -0.5693   -0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757   -0.2786   -2.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409   -2.5946    1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    1.0747    0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -1.2646    0.0169 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -1.0231   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    1.4140   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -0.1066    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -1.7091   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.1076    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -0.5740   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657   -2.3194    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -1.4863   -1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354    2.4656   -1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -3.0859    1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    3.6142   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    3.3588    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    0.6409    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    0.4145    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -2.4217   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -2.0167   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799    2.4425   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -3.6026    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -3.8440    2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637   -2.4203    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    4.5788   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984    4.0454    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  7 16  2  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  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 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644675

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.5
10 0.2
11 -0.02
12 -0.15
13 -0.15
14 0.1
15 0.08
16 0.75
17 -0.15
18 -0.15
19 0.06
2 -0.08
20 -0.15
21 -0.11
22 0.86
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.24
30 0.15
31 0.15
4 -0.23
5 -0.65
6 -0.65
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 2 11 18 20 21 rings
5 3 4 14 15 22 rings
6 10 12 13 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0009D64300000001

> <PUBCHEM_MMFF94_ENERGY>
54.4282

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18194681454977496497
10165383 225 17469638137897015005
10366900 7 18343012333141259080
10498660 4 18265606598476866669
10670039 82 18339094795420410940
11221954 11 18200594670680659308
12173636 292 18263088725375234415
12788726 201 18338504284096893657
128993 33 17908426857469806889
13140716 1 18192999441734574337
13149001 5 17830144138297111863
13294875 104 17617367386249054146
133893 2 17027111109039639403
13464514 151 18054514608371536294
14123250 116 17915175715659944273
14363568 33 17402060383849156704
14713325 29 18411429431521572338
14787075 74 18410846677780073285
15295992 7 17978250265148949082
17357779 13 18200301247131291837
18981168 100 17608090858417165917
19049666 15 18340213990181469406
20510252 161 18335417959110034723
20600515 1 17969233407003590871
21524375 3 18051974719136085373
22182313 1 17988657276767401710
22182937 141 18271534086952284256
22956985 138 16240408843085925370
2306618 200 17749100110743622277
23402539 116 18338227275706978559
23419403 2 17396115290444821415
23557571 272 18336271257258237278
23558518 356 18339082571156904773
23559900 14 18334011701398468102
23845131 108 17975427811065303153
25 1 17911807868646588684
350125 39 17901671466945447715
3524813 1 18059847411396266840
469060 322 17967823725954610353
57003041 12 18267310820267324985
6442390 28 18048901614496751849
81228 2 18335717047800432387
9981440 41 18270949172926449362

> <PUBCHEM_SHAPE_MULTIPOLES>
429.97
7.19
3.78
1.57
8.8
0.95
-0.14
3.12
0.23
-3.55
1.35
-0.55
-0.5
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
893.713

> <PUBCHEM_SHAPE_VOLUME>
244.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$