30771
  -OEChem-10271500303D

 30 30  0     0  0  0  0  0  0999 V2000
   -2.4617   -0.5465    0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313    1.2835   -0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491   -0.3418   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.9682    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -1.3664   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122    1.5300    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -0.8006   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    0.5058    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.9115    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    0.0356   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    0.1888   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7954   -0.5451    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -0.1258   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872    0.8046    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    1.7390    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -2.2690   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   -1.6746    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114    2.4283    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155    1.8376   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881   -0.6283   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -1.5347   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    0.9174   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    0.3065    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223   -1.1271    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -1.8749   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330    0.9952    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    0.2054   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7111   -0.7008    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8913   -1.5009   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912    0.0509    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  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  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30771

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
11 0.66
12 0.06
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000783300000001

> <PUBCHEM_MMFF94_ENERGY>
9.0853

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408881854005030701
11062470 55 12175903251073854187
11471102 20 18342174462510568908
11615757 297 18060424620609117979
12932764 1 17749376066529420015
13081056 2 18410012147863818733
13922767 16 18413665807954716680
14123238 8 18341895207879105847
14325111 11 18410854377949468479
14415576 193 18410014346934488820
17834072 33 18202278147863916183
18186145 218 18343026566383459059
20279233 1 18186807988684737843
20606313 2 18343019995516012840
20645477 70 18201442441512024182
20828058 21 17385443219651752815
23402539 116 13254794612176126888
23402655 69 18273494559170925548
4047638 21 18412829105423346618
42 15 18333734610997388387
449060 50 18409730702703894421
522135 26 18343586235282514158
69090 78 18412543245253793951
77779 3 18411702088761657971

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.27
1.36
0.7
7.53
0.17
0
0.56
-0.36
-0.82
0.03
0.05
0.03
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.112

> <PUBCHEM_SHAPE_VOLUME>
142.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
