31226
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.9355   -0.8227    0.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    1.2948   -0.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362   -0.9808    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -0.6374   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322   -0.3928    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -1.2795   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -1.0384    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394    0.8028   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -0.4885    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    1.3527   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919    0.7069   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    0.5286    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    0.9544    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -2.0731    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   -0.6200    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123    0.4416   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -0.9898   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -2.3694   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -1.0426   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -1.9692    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.3655   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200   -0.9907    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806    2.2870   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881    1.1360   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609    0.3576    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    0.8480    2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387    2.0041    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  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  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31226

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 0.66
13 0.06
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.14
5 -0.14
6 0.28
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 5 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000079FA00000027

>  <PUBCHEM_MMFF94_ENERGY>
30.5405

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337110072982023885
11031198 65 17775006786490022694
11132069 177 18187085040351269269
11543360 7 17203032029159774445
11615756 256 18339653260383307217
11615757 297 17275388707097214747
12932764 1 18273497874933261398
13296908 3 18409173186021317583
14144814 61 16732988613072007655
14289901 80 18335142011550648747
15219456 202 18413392012089510839
15775835 57 17561075947435249452
17846911 113 18261107461583760181
18186145 218 18341903930757282447
190213 19 14764628607708011983
20528008 55 18411136926931792767
21499 59 17131826603545684094
21639500 275 17418363705873111064
22096605 113 17846205657445955374
22854114 111 17918270956955834250
23557571 272 18339936999192495599
23559900 14 18261957336490027734
5374978 207 17894352189700702721
548570 60 18411696578060362297
7364860 26 18045778983788226619
77492 1 15339117914219768559
90316 7 16515963671045362613
9882013 296 18262238931662161717

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.5
1.43
1.17
0.05
0.07
0.19
1.98
1.09
0.41
-0.09
0.56
0.14
1.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
516.768

>  <PUBCHEM_SHAPE_VOLUME>
149.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
