58185837
  -OEChem-04252403593D

 31 31  0     0  0  0  0  0  0999 V2000
   -0.9106    1.4801    0.4652 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    2.1667   -1.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968    1.9338    1.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147    1.6577    1.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -0.3411   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.6552    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -0.9792   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0259   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978   -0.2339    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -2.3443   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   -0.8536    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559   -0.2491    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494   -2.9641   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -2.2187    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044    3.5749   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057   -0.7632   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    0.7280   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -0.3361    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037   -1.7396    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -0.3279   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    1.1090   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299   -2.9380   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068   -0.3031    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846    0.1254    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    0.2463    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552   -1.3225    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -4.0269   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -2.7016    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    3.8392   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    3.9007   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    4.0757   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58185837

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.49
10 -0.15
11 -0.15
13 -0.15
14 -0.15
15 0.28
2 -0.46
22 0.15
23 0.15
27 0.15
28 0.15
3 -0.65
4 -0.65
5 0.14
7 -0.14
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 3 acceptor
1 4 acceptor
6 7 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0377D86D00000001

> <PUBCHEM_MMFF94_ENERGY>
21.0118

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.314

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18272660060079104106
11357001 24 18334569136138861394
13296909 8 18334008376813641148
14614273 12 18339645512367163759
15490181 7 17832998143643238863
16945 1 18058467528392633515
19930374 2 18263652757607822461
20510252 161 18202006508067057282
20600515 1 18270131234790268471
21029758 27 18191877926968423582
21524375 3 18054222133535168110
21650355 55 18338792450479930266
220403 375 17903353706328615215
22112679 90 18191047748639764284
2297311 6 18200329830761269166
23402539 116 18343011212229128959
23419403 2 17912619565957859469
23552423 10 17330560259317444535
23557571 272 18059310824379018996
23559900 14 18129956585558079942
23598294 1 18411135814598748938
25147074 1 17408541979520899751
2748010 2 18052569606635533959
7364860 26 17405994436189126943
81228 2 18339939176398127130
84936 182 17189238410781626800
90316 7 18408323315172640680

> <PUBCHEM_SHAPE_MULTIPOLES>
294.93
5.02
3.72
1.06
8.27
2.48
-0.01
-2.29
1.47
-2.99
-1.06
-0.05
0.52
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.681

> <PUBCHEM_SHAPE_VOLUME>
176.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$