70622394
  -OEChem-04162418023D

 37 37  0     0  0  0  0  0  0999 V2000
   -2.5250    0.7408   -0.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815   -1.7111    0.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -3.0482    0.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -1.9582   -0.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -0.1971   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    0.5986    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490    1.4480   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -0.5336    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    0.4310   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    1.1340   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967    0.0872    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060   -0.9002   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460   -1.2141   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    2.8789   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953    1.2326    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -1.9786   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    0.9745    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593    1.3514    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7411    0.6641    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    1.2627    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801    1.1547   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    1.9471   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420   -0.5789   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -0.5061    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -2.2504    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    2.9973   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980    3.2682    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811    3.5010   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4135    0.8443    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3489    1.8261   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    1.8957    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    0.0766    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    1.7969    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7954    2.2425   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   -3.7694    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322    0.9916    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6596   -0.2304    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70622394

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 -0.15
12 0.09
13 -0.15
14 0.14
16 0.63
17 0.42
18 -0.29
19 -0.3
2 -0.57
22 0.15
25 0.15
3 -0.65
34 0.15
35 0.5
36 0.15
37 0.15
4 -0.57
5 0.09
6 0.06
7 -0.14
8 0.42
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 15 hydrophobe
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 16 anion
6 5 7 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
04359CBA00000002

> <PUBCHEM_MMFF94_ENERGY>
52.8203

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.66

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18411421695995328265
106641 1 18335708268977106465
10906281 52 18339655511077532766
1100329 8 18338238266380706273
11578080 2 17273682355155478194
12251169 10 18411421708643152009
12403814 3 17675920988933368285
12616971 3 17458624549666398428
12670543 26 10303816462394997361
13140716 1 18337392767708594352
13214271 11 18343298210644123262
14787075 74 18060415781746095761
14790565 3 18339085865139052805
15048467 5 18060701675927727304
15196674 1 18411418392928483999
16945 1 18337942381656270636
17980427 23 18261393420727939852
19141452 34 18413671322371036414
19591789 44 18050570642624099399
20028762 73 18272374217954740151
20510252 161 18198059179671743240
20645477 56 18409445877900645212
20681677 155 18410292523397337258
21236236 1 18342173414101023663
21267235 1 18337676437318654238
21501502 16 18265336298920228773
21637258 2 15068630421957094233
22224240 67 18411705362059585361
23402539 116 18343014497810116285
23557571 272 18272658995322639350
23558518 356 17900546983981998521
23559900 14 18342174445900652390
25147074 1 18190467249244366749
2748010 2 18267294516191453540
335352 9 18410856564499480596
34934 24 18409445882190324714
3545911 37 18411139113481531636
474229 33 18410013196078393081
5104073 3 18337944693213729442
59554788 170 18124885551118729983
59554788 62 17822282466775578982

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
11.16
2.57
0.75
7.88
0.78
-0.01
-4.11
-2.94
-1.43
0.17
-0.34
-0.03
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.427

> <PUBCHEM_SHAPE_VOLUME>
211.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$