71391253
  -OEChem-04232413563D

 31 31  0     1  0  0  0  0  0999 V2000
    3.2719   -1.1447    0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649   -0.8690   -0.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991   -1.6399   -0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231    1.1196    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275   -0.1318   -0.3990 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0385    0.9824    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    0.1678   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    0.4553    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    1.3785   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    0.7205    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788    0.3243    1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    1.2474   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    0.5795    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -2.4339    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -0.7560   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    1.9962   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    1.3373    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627   -0.4897   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826    0.4251    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198   -0.6933   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787    1.0003   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    0.1411    2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    1.7875   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -0.0903    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    1.5570   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    1.3720   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    0.6983    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   -3.1691    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941   -2.5482   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -2.6483   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3819   -1.7331   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  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  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71391253

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
95
47
36
93
84
20
34
3
59
37
62
57
83
11
111
91
8
10
106
65
80
13
113
9
116
58
56
30
31
19
2
99
78
117
107
102
67
5
92
43
61
114
15
48
76
50
64
110
94
39
18
7
70
81
41
14
29
28
6
53
35
71
73
77
87
104
74
55
33
103
42
96
100
90
112
82
16
12
63
17
68
85
40
60
45
52
97
69
26
66
88
89
105
86
109
25
54
38
23
44
22
27
49
32
108
72
98
21
115
51
75
79
46
24
101

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 -0.14
11 -0.15
12 -0.15
13 0.2
14 0.28
15 0.66
2 -0.65
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
31 0.5
4 0.14
5 0.28
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 15 anion
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0441581500000001

> <PUBCHEM_MMFF94_ENERGY>
33.5094

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17275388707371651505
10968037 57 18197222434137855086
11206711 2 16588293961030874677
11769659 78 18343016696622374961
11796584 16 18060423538567763239
122479 349 9799397936794454236
12251169 10 13254796841280205024
124424 183 17060621097013244929
12644460 14 15912759626189213672
12670546 177 16806174396139479671
12824470 246 18272653419922287347
13675066 3 15913329065637998744
13760787 19 18272095971764137968
14251717 144 18334858307670644682
14350558 41 18271812345024409013
14576447 43 18410574024096547598
14911166 2 16805603706808055921
15209294 21 10880002349765834797
15239191 94 18343861121436566351
15375462 189 17917703617593361238
15477762 27 18335422374442033452
16945 1 16588020221089959705
17834072 32 8212774079671433927
19026448 5 18271816726044519073
19422 9 18411421670067483288
200 152 18410296908701500920
20281475 54 18339362959575370224
20645477 70 18260547805690997874
20871999 31 17967246481970031861
22485316 2 18411418388786361092
22854114 59 12319743565838374729
23402539 116 17385437696772417724
23402655 69 17968093079805644173
23559900 14 18272080660200661280
2748010 2 16445334522779235801
2871803 45 18186801361887822894
33382 64 18340494456083381027
4047638 21 8574440836819350997
4175511 318 14056724560382330993
465052 167 17346322660613167759
474 4 9727632808422620190
4990 188 17458343061266514081
58051976 378 17749117699157075060
633830 44 16950569830863151697
76465 3 18261667061447067986
83771 10 18409729555937154812
9709674 26 17968387745227969666

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
8.6
1.78
1.08
1.05
0.97
0.19
4.33
-1.76
-0.8
-0.24
-0.01
-0.16
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.712

> <PUBCHEM_SHAPE_VOLUME>
170.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$