71012795
  -OEChem-04262408333D

 27 27  0     1  0  0  0  0  0999 V2000
    3.3845    1.7917   -0.7545 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.8597    1.2053 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -1.4886    1.5491 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    0.2145   -0.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -0.8310   -1.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -2.1663   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -2.3652    0.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -0.3625   -0.4918 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5887    0.6067   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -1.7017    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613    0.5512   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -0.1948    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -0.0952   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    1.9440   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    0.4521    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    2.5910    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    1.8450    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -1.6507    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -0.4953   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    0.2323   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907   -2.1879   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -2.3779   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    2.5395   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626   -0.1000    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567    3.6755    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    2.3490    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -3.1465   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71012795

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.34
10 0.34
11 0.09
12 0.09
13 0.63
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.63
2 -0.34
23 0.15
24 0.15
25 0.15
26 0.15
27 0.5
3 -0.34
4 -0.43
5 -0.57
6 -0.65
7 -0.57
8 0.28
9 0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 18 anion
6 11 12 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
043B91BB00000001

> <PUBCHEM_MMFF94_ENERGY>
45.5394

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.433

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18272091556611591260
10616163 171 18411423929299571166
11132069 177 18341897389564444549
11265709 11 18125442170955423703
12173636 292 18340764858301800637
12251169 10 18335985255464936028
12382932 28 18412270531783052619
12553582 1 18051700129029549047
12633257 1 18268431222241359226
12932764 1 17749955453512275622
13538477 17 18335701615824558836
13764800 53 17846501417489349297
14081887 123 18269546285929831408
14178342 30 18335409167443822914
14289901 80 18335425677018676776
14787075 74 17541381679726023174
15442244 35 18264488395330343906
15669948 3 18412827992768321751
16945 1 18410015467699439413
17804303 29 18121508946762808822
18186145 218 18197222442506022812
19050596 39 18334576858521623656
20442098 301 18407760317964153074
20510252 161 18343590646261387179
20528008 55 18412262805263728037
20871998 184 18202008754577416327
21501502 16 18410855451654414702
21524375 3 17985542243818833421
22445834 79 18041279850994850466
23388829 49 18192997238495336557
23402539 116 18272365408754561911
23419403 2 17906423856975091901
23493267 7 18272381836550632140
23557571 272 18200612387251846533
23559900 14 18271252612275792878
23598294 1 18411421721728423299
2748010 2 17760672277869582845
5706482 22 18196083344786762499
7097593 13 18189609437270438098
81228 2 18337124431352917951
90316 7 18260548879396379397
9709674 26 18271250417294764671

> <PUBCHEM_SHAPE_MULTIPOLES>
325.13
6.6
2.6
1.03
3.18
0.25
0.03
-1.32
-1.57
-1.54
-0.15
0.56
0.12
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.479

> <PUBCHEM_SHAPE_VOLUME>
181.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$