457869
  -OEChem-05072412183D

 42 42  0     0  0  0  0  0  0999 V2000
    1.8060   -2.0161   -0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    0.1771   -0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -1.8887    1.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513    0.6791    1.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516    1.1611    0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462    0.2214   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750    2.5937    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847   -1.2175    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    2.7648   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -1.9852    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307    2.3991    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -2.3137   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815    2.6461   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072   -3.1474   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    2.4275   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -2.2854    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    1.0038    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -1.2195   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    1.1928    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    0.7742    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    0.2342   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761    0.5941   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    3.2323    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    2.9693   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011   -1.7670   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672   -1.2055    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    3.8156   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    2.1764   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221   -2.9260    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -1.4301    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    1.3441    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    2.9926    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964   -1.3947   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -2.8826   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    3.6788   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    1.9922   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712   -3.6820   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -3.9180    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    3.0835    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    2.6928   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809   -1.4218    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -1.5308   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
457869

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
84
52
3
65
82
74
79
50
75
60
36
21
78
32
7
4
29
25
69
15
77
53
63
48
12
68
56
70
44
2
49
14
62
61
43
5
39
38
45
17
51
23
41
16
18
22
31
40
13
34
46
28
73
58
26
57
59
27
66
11
47
9
30
83
37
33
10
76
42
19
24
72
6
54
8
55
80
71
20
67
35
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
14 0.06
15 0.06
16 0.66
17 0.66
18 0.56
2 -0.43
3 -0.57
4 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0006FC8D00000001

> <PUBCHEM_MMFF94_ENERGY>
13.9565

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410851101237893207
10616163 171 18265901435112477157
12038231 1 18410578366266194941
12539773 59 17271464696532934111
12553582 1 17690560780009299189
13122387 1 17185597910422277965
14081887 123 17551785249916181401
14178342 30 18339916009334418600
1420 336 17833831951334755961
14251705 54 18264776639143741105
14251745 187 18411705365737334928
17093844 170 18338789014178909313
192875 21 17477177888413050918
19930381 70 15169388945587300630
20905425 154 18413674599547036967
238 59 17543039322496541085
3014063 31 18411136927132194573
3052486 1 18334856117616845980
3524813 1 18201434779020998507
44154327 71 18266180728345742379
59345606 82 18195247719875341895

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
5.68
4.66
1.01
1.18
0.12
-0.18
0.72
-0.33
0.51
0.59
-0.31
-0.07
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.058

> <PUBCHEM_SHAPE_VOLUME>
208.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$