61780
 OpenBabel05082101303D

 32 32  0  0  1  0  0  0  0  0999 V2000
   -2.6699    0.9053    0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560   -1.3357   -0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605   -0.2423   -0.9163 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1040   -1.2508   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    1.1782   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -0.9205    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144    0.5480    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    1.4839   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540   -0.3270    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    0.9044    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    0.9367    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -1.4671    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -0.2857   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614   -0.1275    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -0.4773   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307   -2.2915   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -1.2034   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    1.2611   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    1.9711   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -1.2368    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202   -1.5588   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    2.5301   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    1.9100    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    0.2227    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492    1.3541    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085    1.6842    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039    0.7475    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -1.4931    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086   -2.4092    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2578    0.6213   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967    0.1618    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847   -1.0806    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  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 15  1  6  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61780

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
84
88
59
72
5
11
30
87
18
89
79
58
44
8
85
45
60
82
19
41
24
69
81
48
26
49
31
61
65
21
28
80
57
66
25
27
40
50
32
62
76
43
7
39
35
10
12
52
73
51
2
74
37
16
63
38
46
67
23
53
42
14
75
47
68
6
54
22
9
29
56
36
71
17
34
33
83
13
55
78
86
77
3
20
70
15
4
64

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.42
11 0.14
12 -0.3
13 0.66
14 0.06
2 -0.57
22 0.15
28 0.15
29 0.15
3 0.14
5 0.14
6 0.14
7 -0.28
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000F15400000058

>  <PUBCHEM_MMFF94_ENERGY>
34.2883

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408322172706091088
107287 299 15482675680038842964
11132069 177 18344144799810523639
12251169 10 18342448236748152514
13549 16 12324237235395875008
13571099 22 17022910029617368818
13705890 14 16153434960255438720
14289901 80 16773795883240583115
14943859 89 8574706910027280040
14993402 34 18334022696086938950
15375358 24 17775286037106158157
16945 1 17749403563215848220
17834072 14 18336816507741050741
18186145 218 18260270737261055783
201361 129 11023840469343215885
20279233 1 17418377986966391831
20645477 70 17458350749004876915
21501925 9 18334575741476679193
23402539 116 17313095367908938117
23463225 33 18335421261618015084
23532345 42 18334852814607653752
23557571 272 16916516864866295929
23559900 14 17631739244659500142
296302 2 17274822484420814483
3286 77 17313385647352327839
5374978 207 18131352994777995305
57812782 119 17095241427757119581

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.28
1.52
1.07
5.92
0.04
-0.04
0.93
1.69
-0.6
-0.05
-0.64
0
-0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
551.379

>  <PUBCHEM_SHAPE_VOLUME>
162.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
