61846962
  -OEChem-06192423243D

 31 31  0     1  0  0  0  0  0999 V2000
   -3.5914    1.9509    0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605   -2.6499   -0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -1.3328   -0.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    0.7368   -0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143   -0.6709    1.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    0.3698   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    0.6879   -0.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6602   -0.9755   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    1.3533    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    0.9915    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -1.3372   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -0.1062   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -0.3537    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    1.0516   -1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626   -0.0733    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511    3.3064    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556   -2.9487   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    1.6142    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -1.7891   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462    2.3837    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    1.7382    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549   -0.5709    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223    0.1551   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    1.6378   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776    1.6424   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    3.9334    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209    3.6046   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    3.4930    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539   -4.0374   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733   -2.5309   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -2.6403    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  3  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61846962

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
11 0.08
12 0.57
13 -0.15
15 0.36
16 0.28
17 0.28
19 0.15
2 -0.36
20 0.15
21 0.37
22 0.15
3 -0.57
4 -0.55
5 -0.56
6 0.12
7 0.26
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
6 6 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03AFB5B200000002

> <PUBCHEM_MMFF94_ENERGY>
59.9469

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18259982678246939530
10319926 262 18199165379343769498
10616163 171 18411420617938048566
10912923 1 18040432214109552616
11357001 24 18409453622048465907
12107183 9 17975124349923897578
12173636 292 18267866086492891349
12390115 104 17985567580116119713
12500047 106 18341044121127812720
12553582 1 18124034795723840703
12788726 201 18263652916664355867
13167823 11 18260828211579574098
13583140 156 17703496758223136266
13675066 3 18060414721173808470
14178000 22 18265610975290958709
14178342 30 18409443678914325890
14420673 8 18122342381542153946
14508225 48 18268133439938697957
15042514 8 18409735092909576795
15375358 24 17846494795082301932
1741750 31 18270685255496248825
17539 30 18270671078484184927
19026448 5 18113339738919698404
19050596 39 18334858320724046248
19422 9 18187646946564418510
20279233 1 17346880040110089428
20281475 54 18333447673091244166
20510252 161 18272656697483650065
20645477 56 18340772546224961521
20645477 70 16199876051355003076
21065198 57 18341327821540862144
21065201 7 18343305855812588366
21426921 1 18411701010529674869
21501502 16 18261396684612946692
23402539 116 18342449362219371421
23503953 91 18334572413452174216
23532345 12 18187079568673677956
23557571 272 18130242504950183676
23558518 356 18262240044122514729
23559900 14 18341040926052102088
23598291 2 18040437715635494420
3071541 12 17332532272514208265
3091708 16 8769621743626478689
312423 11 17895483621578163670
3286 77 18263917899377735940
4214541 1 18410291398158135944
5104073 3 18412260666612556632
53777708 50 18261118525414448012
559249 180 18263074440646759034
573450 72 18335130995307486410
58779409 54 18340475751679836687
633830 44 16950289494559040408
68521 5 18339928233390935359
7615 1 18040721410962909556
77188 2 17979352285891960157
9709674 26 18272655606103124894

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
9.42
2.94
0.82
10.41
0.23
-0.14
-0.52
0.99
-5.5
0.05
0.95
0.11
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.073

> <PUBCHEM_SHAPE_VOLUME>
184.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
