9861054
  -OEChem-04252400473D

 35 37  0     1  0  0  0  0  0999 V2000
   -1.1033    2.0533    0.0771 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459   -2.8448   -0.0058 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -1.6307   -1.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    2.8288   -1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    2.6264    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752   -0.1721   -0.4365 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591    1.3803   -0.1297 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.4918    0.4054    0.8587 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9987    0.6419    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889   -0.6155    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    0.3775   -1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    0.6033   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756   -1.1808    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402   -1.0656   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773    0.5814    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -0.0814    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683    0.1140   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   -1.2443    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382   -1.0490   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -1.7281    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    1.3543    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760   -0.3157    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    1.2182    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -1.4247    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -0.1758    2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -0.2892   -2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501    1.3287   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478    1.1480   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641   -0.3708   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -2.2210    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   -0.5729    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511    0.2764    2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    0.6259   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -1.7740    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -1.4264   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9861054

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.45
11 0.3
12 0.36
13 0.06
14 0.57
15 -0.01
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 0.19
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.65
5 -0.65
6 -0.66
7 -0.85
8 0.3
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 6 8 10 13 14 rings
6 15 16 17 18 19 20 rings
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
009677BE00000001

> <PUBCHEM_MMFF94_ENERGY>
31.5671

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.551

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18412266159448284003
11221954 11 11741633490343596427
11370993 144 16772962393492515066
11578080 2 17968922167566415828
12173636 292 9439405731196207889
12346177 29 18263636260654431836
12363563 72 18412260679217869779
12553582 1 18186527609019471003
12633257 1 15626227943778522695
12714826 92 18341896246971216568
12824470 246 18260550052016675601
12892183 10 16773797025723249562
13544653 18 18271799163738245937
13583140 156 15841263783529360386
13693222 15 17561355175933106716
13965767 371 11527407960138332794
14289901 80 18131063797729713056
14341114 328 13901627493218524839
15209294 21 12175329259350391142
15342168 16 10159436322630374499
15534591 1 9799688203585310357
15653759 3 17988077782088473864
16752209 62 18188197715647729587
1813 80 18338804523764478241
18186145 218 12179839464199444088
19862831 5 16370721509141192554
200 152 16660361433883537962
20291156 8 18335140933571840587
20361792 2 18338237184380886813
20671657 53 17749382697911361565
21452121 199 18262234546416604764
21634736 98 17749681774096470286
21731516 1 18409737291400062729
22646028 28 18335702766670332051
23503958 8 18340488842402765402
23557571 272 18270948060392815144
23559900 14 18336248090484380024
23598288 3 18044686155445976573
25 1 12685359713336141117
27216 239 10735871798840037119
3027735 51 18266167341180905875
4028521 119 11891327647373134031
463206 1 18116142449799490619
5161694 15 13407074773657928026
7970288 3 18409171047017776355
81228 2 18200883855372138353

> <PUBCHEM_SHAPE_MULTIPOLES>
380.6
8.21
2.45
1.69
3.14
0.65
0
-6.94
-0.27
-2.31
0.05
0.65
0.03
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.365

> <PUBCHEM_SHAPE_VOLUME>
215.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$