18715488
  -OEChem-05112406273D

 30 30  0     1  0  0  0  0  0999 V2000
   -3.9959    0.9859   -0.8803 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -0.8759    0.1937 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    1.6681    1.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923    1.4377   -0.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185   -1.0626   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -0.5535    0.4088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6645   -0.7256   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -0.1016   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585   -1.6082    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    0.4689   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -1.2971    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027   -1.2962    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    0.7809   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611    0.2328    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    0.9346    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6768    1.0115    1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360   -0.6815   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049   -2.1550   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609   -0.7016    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -2.5404    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    1.1647   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096   -1.2038   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -0.8882    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -2.3617    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -1.9912    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    1.7161   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406    1.2387    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    1.9621    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561    0.4317    2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    2.6280    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  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 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18715488

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 -0.15
12 -0.15
13 -0.15
14 0.82
15 0.66
2 -0.34
20 0.15
21 0.15
25 0.15
26 0.15
3 -0.65
30 0.5
4 -0.57
5 0.14
6 0.06
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 15 anion
6 7 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
011D936000000003

> <PUBCHEM_MMFF94_ENERGY>
31.276

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18261386762837397334
11543360 7 16702296880043813733
11769659 78 12468644958057716049
12119455 92 18201993296494460198
12162725 195 17917432003539743906
12251169 10 18334008381145804270
12644460 14 16951999281862815252
12670546 177 11887083515357262905
12670546 56 14707202223680751511
13296908 3 17603301544437640294
13675066 3 17240486892274770815
13922767 16 18340483379125022622
16945 1 17676781902580591847
17804303 29 18115308869729787174
18186145 218 18341621369132630103
19026448 5 17346315951879688327
19862831 5 13973973094703873134
20281407 28 12396298166454599735
20528008 55 18408600370454021415
212847 35 18412829066631633888
21501502 16 18339918333364983902
21524375 3 18342454824627052478
22854114 59 18334859419956079599
23402539 116 18339631266045305567
23559900 14 18260830371763533662
3286 77 18273206500209595824
351380 180 18343013363616918600
42 15 17749107751606830410
449060 62 18410015459510249556
474 4 18272370884046625313
5104073 3 18335422374035657529
633830 44 18059303067098344199
69090 78 18410851070846184967
7364860 26 18193271888885876546
90316 7 16153703189848596781

> <PUBCHEM_SHAPE_MULTIPOLES>
302.99
8.45
1.62
1.07
0.58
0.06
-0.11
1.37
-1.58
-0.88
-0.21
0.18
0.32
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.012

> <PUBCHEM_SHAPE_VOLUME>
174.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$