4472508
  -OEChem-05072407573D

 37 37  0     1  0  0  0  0  0999 V2000
   -0.4191    1.9478   -0.2149 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755   -2.2567    0.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066   -0.7230   -0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    2.0399    1.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -2.2192    0.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209    1.4900   -1.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127   -0.7117   -0.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    1.1952    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    0.3442   -0.5940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9373   -0.1521   -0.5850 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6175    0.1423    0.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2410   -1.2814    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    2.0675   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769    1.0799    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -1.1545   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    1.2741   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -1.4476    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -1.6348   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    0.3462   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -0.0427   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    0.2480    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -0.9571    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    3.0947   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    2.1160   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567    1.6992   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    2.0682    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314    0.6194    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    0.4780    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -1.2279    2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876   -2.4828    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -0.7933    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -1.5862   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725   -2.6687   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136   -0.9829   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -2.0890    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870   -1.3668   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898    2.7615    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4472508

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.46
10 0.33
11 0.06
12 0.28
15 0.66
16 0.66
2 -0.68
22 0.36
3 -0.65
35 0.4
36 0.5
37 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.9
8 0.23
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 12 17 18 hydrophobe
3 3 5 15 anion
3 4 6 16 anion
3 8 13 14 hydrophobe
5 1 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00443EBC00000001

> <PUBCHEM_MMFF94_ENERGY>
47.1459

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.1

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411975849734713365
10967382 1 18337670948497688271
12251169 10 18268148656358818377
12382932 28 18270391673138443706
12500047 106 18190454965817234981
12553582 1 18192437359522951550
12596599 1 18128828451471735962
12633257 1 18196655090216131688
12932764 1 18188503366874056037
13140716 1 18410855412941654561
13296908 3 18187085035771608165
13380535 21 18340499901563705460
14178342 30 18336820974254110353
14223421 5 18341614857861956437
14787075 74 17338710895916788505
15375462 6 18411982481069065157
15442244 35 18265049145885761884
15536298 74 18413387631301918756
16945 1 18122630452722564828
17804303 29 18267024955480499614
18186145 218 18188204300022537621
18981168 100 14261361219073423129
20559304 39 18202279204230542576
20600515 1 17836071279053991736
20645477 70 18413383242061990823
21069387 34 15286180904518825096
21501502 16 18409730642579613964
21524375 3 18196373847911765044
2255824 54 18187089434081856974
23184049 29 18338231549093540084
2334 1 18410576214255347613
23388829 49 18196931295595030773
23557571 272 18130499756406264234
23559900 14 18340195311062230752
2748010 2 18410573985204244437
2871803 45 18338797926325290837
312423 11 18339935852135495143
3248919 1 17845934022255235053
3312278 4 18265054815701690919
34934 24 18198335346321563999
5374978 207 18413384358805864651
58051976 378 18264205979518347452
5902787 121 18264481798360843178
7097593 13 18121216476469373410
7364860 26 18273494568267099876
74978 22 18267587913949937429
9709674 26 18413106143530418911

> <PUBCHEM_SHAPE_MULTIPOLES>
339.95
6.5
2.58
1.13
0.87
0.03
0.18
0.87
0.05
-0.18
0.12
-0.35
-0.09
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.971

> <PUBCHEM_SHAPE_VOLUME>
204.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$