3094320
 OpenBabel05082101313D

 44 44  0  0  0  0  0  0  0  0999 V2000
    1.9735    1.8605    0.8198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -3.2648   -0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    2.7530   -1.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124   -0.8681    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    0.2799    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -1.6141   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    1.4075   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -2.9630   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    2.3488    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -2.8876    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097    1.9386   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -2.2770   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    2.9833    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -2.3000   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823   -1.0850    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540   -0.1060   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491    1.2454    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    2.5485   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   -1.5730    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -0.4985    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220    0.7063    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603   -0.1443    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300   -0.9877   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -1.8090   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183    2.0161   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    1.0157   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -3.4885   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591   -3.5821    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    2.4508    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180    3.3457   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -3.9073    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488   -2.3391    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    1.8132   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    0.9707    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510   -1.2439   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -2.8406   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    3.1452    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    3.9547   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -0.6307    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -1.4156    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -0.5336   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    0.0338   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    1.1199    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766    1.9064   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3094320

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
25
83
64
67
21
36
35
26
82
69
52
80
77
17
41
42
58
76
28
22
47
31
46
43
48
57
81
38
50
59
75
65
16
70
74
10
60
34
30
66
78
71
85
44
72
49
27
62
6
56
63
39
40
2
51
68
33
29
79
61
5
13
37
4
53
45
12
3
23
55
9
20
7
11
19
54
32
8
15
18
24
84
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
12 0.06
13 0.06
14 0.45
15 0.06
17 0.28
18 0.66
2 -0.57
3 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 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>
3

>  <PUBCHEM_CONFORMER_ID>
002F373000000019

>  <PUBCHEM_MMFF94_ENERGY>
15.8368

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18264773336182203649
10708813 3 18342468044841929217
10967382 1 18411417276336837035
12038231 1 18194962933447197451
12539773 59 17632016450765817967
13122387 1 18122626050539283561
13140716 1 18122061172008526466
13402501 40 17978507533863753715
14251705 54 18337114440937435561
14251745 187 17548409311168680642
14251757 17 17839224888645089052
14251757 5 17543934733321320212
15006816 218 18411420613790306509
17093844 170 17906160759588505368
19930381 70 18266736892588537039
20621476 13 18194392291328720461
20621476 7 18338528520670912163
21141583 151 17694225469655600838
3524813 1 17840854184304333051
539174 4 17985577544159989915
58250162 1 18338808921610588036

>  <PUBCHEM_SHAPE_MULTIPOLES>
352.82
6.13
5.03
0.88
1.89
0.74
-0.03
-0.45
0.67
-1.02
-0.66
-0.07
-0.13
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
675.124

>  <PUBCHEM_SHAPE_VOLUME>
213.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
