66232103
  -OEChem-05092411103D

 29 28  0     1  0  0  0  0  0999 V2000
   -0.5825   -0.9408    0.0933 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815    0.9133   -0.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367   -1.1204    0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094    1.3731    0.6241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -0.6337   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675    0.2344   -0.2937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0097    0.1449   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    0.2778   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -0.3600    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8371   -0.5953   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    0.6634   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    0.0434    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -1.4675   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710   -1.0756    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493    0.6158   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    0.5664   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573    0.9610    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    1.0956    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438    0.6883   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -1.1926   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820   -0.7796    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9149   -0.9874    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7328    0.0029   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8472   -1.4469   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    1.4988    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    1.0448   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    2.0209    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727    1.8965    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582    0.4979   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66232103

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
61
6
74
14
13
46
26
24
16
9
70
33
58
28
64
38
30
47
49
36
15
40
69
62
66
41
63
71
50
23
5
21
68
59
4
19
53
8
54
57
56
37
7
51
44
52
75
43
73
65
20
39
77
45
10
27
17
42
3
2
76
29
35
67
32
25
12
48
34
31
22
72
60
55
11
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.46
11 0.06
12 0.66
2 -0.65
27 0.36
28 0.36
29 0.5
3 -0.57
4 -0.99
6 0.27
7 0.23
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 1 5 7 hydrophobe
3 2 3 12 anion
3 8 9 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03F29F2700000001

> <PUBCHEM_MMFF94_ENERGY>
5.7226

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
114248 4 16128656353580229903
12815109 37 10015865383877129751
13533116 47 18060137601236387938
14123238 8 18411981364472435599
1420 363 17749114396142673139
14251718 22 18060419135941213943
14251764 18 18335134298438127658
15501527 16 18271812281428373553
17834072 33 18342736342632206591
17834076 25 18273496784306635798
187816 3 15841836659347523871
20281389 69 18335701620352141305
20645477 70 18200879474616195046
20719005 15 18410573989451706207
20767249 13 11815897859699058406
20767249 213 18259986002319556933
20828058 44 11963392946919676305
212847 35 18413387644608969800
220451 1 16415481562250725375
23402539 116 18059850666949542741
23402655 69 18343582949669436598
366044 4 18334857233765472275
42788 4 18411981364419662038
522135 26 18186800275667090530

> <PUBCHEM_SHAPE_MULTIPOLES>
234.08
14.72
1.08
0.66
0.49
0.04
0
1.34
0.27
-0.11
0.11
-0.16
0.02
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.013

> <PUBCHEM_SHAPE_VOLUME>
153

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$