68066
  -OEChem-09272321023D

 45 46  0     0  0  0  0  0  0999 V2000
   -0.2621    0.2337    0.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770   -2.3704   -0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105   -1.9243   -0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -0.1898    0.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4880    0.7113    0.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238    0.4042   -1.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210   -0.0216   -1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5700   -1.8365    0.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993   -1.0896    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171    0.1452    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    1.2476    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388    0.0104   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -1.1581   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443    1.3160    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285    0.4552   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    1.6972   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   -0.7084   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812   -2.3410    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118    2.5161    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    0.3691   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589   -0.6301    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901    1.7754    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1566    0.6119    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -0.0655   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309    2.9606   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3627   -1.8455    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812   -0.2729    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    2.2711    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220   -2.5697   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -3.1970    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -2.2516    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    2.5166    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223    2.6406   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    3.3948    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8661    2.7384    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    2.9656    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    3.0706   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    3.8453    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -2.2678   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8506   -2.8055   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -1.8145   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8935   -0.1599    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    0.6376    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758   -1.1545    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738   -0.3689    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 39  1  0  0  0  0
  3 17  1  0  0  0  0
  3 41  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  1  0  0  0  0
  5 42  1  0  0  0  0
  6 20  2  0  0  0  0
  7 24  2  0  0  0  0
  8 26  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 22  2  0  0  0  0
 16 25  1  0  0  0  0
 17 21  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 40  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68066

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.23
10 0.08
11 -0.14
12 0.09
13 0.08
14 -0.15
15 0.09
16 -0.14
17 0.08
18 0.14
19 0.14
2 -0.53
20 0.63
21 0.09
22 -0.15
23 0.08
24 0.63
25 0.14
26 0.42
27 0.28
28 0.15
3 -0.53
35 0.15
39 0.45
4 -0.43
40 0.06
41 0.45
42 0.45
5 -0.53
6 -0.57
7 -0.57
8 -0.57
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 donor
1 3 donor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 15 16 17 21 22 23 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
468

> <PUBCHEM_CONFORMER_ID>
000109E200000001

> <PUBCHEM_MMFF94_ENERGY>
99.4541

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18342449379357237624
10595046 47 18334579031711758820
11315181 36 18260547835892970877
11524674 6 16917350355120877263
11578080 2 16700035296664387442
11646440 116 17846779616097045152
11963148 33 18335132107615553578
12107183 9 17690845558074103009
12166972 35 17530966912235573460
12236239 1 18410012147594572492
13533116 47 16805590448575992248
13782708 43 17894910698763721130
14251764 18 17894630366743851760
14341114 176 18340492157763810645
14849402 71 18338233890616562472
15196674 1 18410856538655901299
15927050 60 17548140390376504301
17349148 13 17240205438762321341
17844677 252 18412550928739322473
1813 80 17312822684577503389
18222031 100 16878219852636882404
18608769 82 18412543240636657738
18681886 176 18341045298576489160
19377110 9 18041273279826672346
21033648 29 16701440287239328016
21130935 74 18411978027847940666
21267235 1 18411425028631506486
21315759 40 17676205762998609394
21315763 129 18408602556819624528
2297311 6 18342465837260627741
23522609 53 17896627032067569148
23559900 14 18411411813603050097
335352 9 18411136944691839422
34797466 226 17917721235908198108
350125 39 18410573994073961460
3545911 37 18412825763527541536
4073 2 18186808010122644867
4214541 1 18411981338935019657
4325135 7 18333733511348701702
5104073 3 18341609252934982179
59755656 215 18411983537910685710
59755656 520 17022903462639085499
77779 3 18411700967785853673
9996256 80 18408321081768736130

> <PUBCHEM_SHAPE_MULTIPOLES>
508.69
16.5
2.49
0.86
3.78
0.35
-0.17
-2.38
2.53
-1.3
0.05
0.49
0.03
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1104.359

> <PUBCHEM_SHAPE_VOLUME>
278.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$