61780
  -OEChem-10271504323D

 32 32  0     1  0  0  0  0  0999 V2000
    2.6718   -0.3417    0.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929    0.7353   -0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   -0.2684    0.2030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5742   -0.4579   -1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761    1.0517    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472   -0.4702   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    0.5994   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001    1.2906    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -0.3108    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731    0.8457   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243   -1.4081    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162    0.5815   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396   -0.2616    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412   -1.5855    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -1.0913    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595    0.3502   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -1.3951   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    1.0392    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843    1.9220    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -0.3569   -2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -1.4491   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    2.0682    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    1.6418    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    1.1629   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764   -2.3861    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -1.3231    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5115   -1.3769    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982    0.5374   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235    1.3750   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256   -2.3446   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384   -1.8650    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318   -1.5089    0.4273 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  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  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>
0000F15400000001

> <PUBCHEM_MMFF94_ENERGY>
13.5851

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18341894091182360297
11132069 177 16702021976272165805
11401426 45 17203605974250708701
12119455 92 13973966484596574605
12251169 10 17275101743289456256
124424 183 18412541020745123069
13675066 3 18341889709988553660
13690532 89 18411136930820461170
13760787 5 18131069385276638165
14252887 29 17775014474645194814
15209294 21 15482407369395584955
15375462 189 18272644654258136786
16945 1 17346328128307118693
17834072 33 18114468962872804356
18186145 218 13623533497572380887
187816 3 13767924628596352061
19026448 4 17968373545876327813
200 152 18333168370866857888
20645477 70 17968093089144586994
21029758 27 18272093828733972769
21119208 17 10809342243712802290
22485316 2 18040713671194263490
22854114 59 15123507004101593154
23402539 116 17203601571793296317
23402655 69 12757415181797715787
23559900 14 18333729135146376672
26918003 58 18409163298906316938
4072396 5 17846215514770407167
42 15 18413390921283816662
4990 188 16225764129391571992
5104073 3 18271526403703782456
5374978 207 17917423229533501016
69090 78 15626219121788823677
76465 3 18269834397370083391

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.01
1.33
0.99
5.49
0.16
0.1
3.23
-1.09
0.17
-0.3
-0.55
0.07
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.43

> <PUBCHEM_SHAPE_VOLUME>
163.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$