70501784
  -OEChem-05072418313D

 26 26  0     0  0  0  0  0  0999 V2000
    5.5607   -0.8987   -0.0494 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -1.6167   -0.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4421   -1.0365   -0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9367    1.1957    0.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    0.1179   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    1.2141    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.6611    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    0.6491    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    0.2288    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.5465   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -0.4194   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -0.2938    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049    0.0239   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196   -0.3963   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    0.0241    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -0.3749   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -0.6628    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    1.7396    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    1.9733   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671    1.1682    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    1.3845   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303    0.3018    2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    0.8689   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -0.6216    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329   -0.0566   -2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890   -0.7828   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70501784

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
47
8
54
2
18
19
52
27
30
6
28
20
24
25
16
44
40
46
31
34
32
14
22
13
23
10
26
53
11
51
4
9
29
21
42
5
37
36
38
3
55
49
41
17
39
7
43
35
33
50
15
45
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
10 -0.15
11 0.51
12 -0.15
13 -0.15
14 0.19
15 0.72
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.5
3 -0.65
4 -0.57
6 0.14
7 0.06
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 15 anion
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0433C59800000001

> <PUBCHEM_MMFF94_ENERGY>
25.4116

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.442

> <PUBCHEM_SHAPE_FINGERPRINT>
114248 4 13767929013546984152
11471102 20 15791734100998287988
12236239 1 18040436577279419004
12251169 10 15051730893714940348
12346177 29 17988634246862863711
12730499 353 13912611541444593576
13167823 11 18040998479218674051
13675066 3 17561080332591544889
14251731 8 18409728439651781357
14252887 29 16056890104707280508
14386348 63 17775007885959471982
14576447 43 17530680992431330458
15375358 24 17346882247454182829
17834072 33 18040438814688387508
17834072 8 18335976507096602173
18186145 218 15791728641493558985
19489759 90 17846497007306964073
200 152 17240199915608562292
20279233 1 17203895171124748693
20645477 70 15068894218874775600
221357 26 15357689790815287639
22224240 67 15697987532338610926
22289505 5 14490460993902712574
22485316 2 18411980282188182172
22646028 1 18260828206820246509
22854114 59 15051735282839097077
23402539 116 17988637485379123781
23402655 69 15502090843435011404
23559900 14 18273213131697525976
23590187 302 16805323305752420132
26918003 58 16845853494437326714
29717793 49 18113338583309758438
3060560 45 15864070979637615178
351380 180 15410896249573658251
351380 3 18040994033800993762
4047638 21 13262401072704504876
42 15 17346600776556245793
465052 167 18334584585168003471
522135 26 16732980929549510544
5281201 14 14707201089667246022
5374978 207 15626225723253686730
542803 24 17603588525604726301

> <PUBCHEM_SHAPE_MULTIPOLES>
283.81
12.31
1.12
1.01
7.43
0.07
0.04
3.07
-0.45
0.69
-0.04
-1.17
-0.03
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
583.323

> <PUBCHEM_SHAPE_VOLUME>
162.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$