129648
  -OEChem-05032421003D

 32 35  0     1  0  0  0  0  0999 V2000
    0.6232   -1.3133   -0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650    1.8635    0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712    2.0380   -1.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -1.4689    0.6644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027   -0.6151    0.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    1.1054   -0.4409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1563   -0.2230   -0.8660 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8785    0.6202   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527    1.6989    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -0.3361   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -0.7656   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2092    0.7033    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    1.3280    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359   -1.4780   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -1.4940    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591    0.6160    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    0.6108    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921   -0.7910    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6786   -1.5738   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   -0.5253    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -0.3302   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    1.0908    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568    2.6956    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698    2.4113   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    2.2496   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -2.2968   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -2.5760    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325    1.4382    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458    1.1542    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437   -2.4655   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655   -0.8298    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8613    0.1991    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 19  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129648

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.14
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 0.08
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.68
30 0.15
31 0.45
32 0.45
4 -0.53
5 -0.53
6 0.42
7 0.42
8 -0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 donor
1 5 donor
5 1 6 7 8 11 rings
6 10 12 14 16 19 20 rings
6 2 6 7 9 10 12 rings
6 8 11 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0001FA7000000002

> <PUBCHEM_MMFF94_ENERGY>
67.1092

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.024

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18271803579413123215
11132069 177 18131069316161249574
11578080 2 18265309833327353085
11806522 49 18410009974351670210
12107183 9 17765157167923184154
12236239 1 18411420626664587491
12251169 10 18343018869991916790
12633257 1 17060618923300792571
13140716 1 18200310064741543419
13288520 33 18337953394527579790
13544653 18 18408042935291258219
13675066 3 18335702771307976377
13760787 5 18410005576357959023
13862211 1 18343579664193801327
14341114 176 18343586222587613882
14787075 74 18341893060295263864
14943859 89 10447927282357062293
15142383 8 17749389227068844229
15196674 1 18413107272837324497
15209289 33 18335983095065101674
15375462 189 18411415124495061323
15375462 478 18343864420082096277
15536298 74 18343865532816170838
16945 1 18128262185666282196
17804303 29 18272654540966786508
17862501 102 18412261722942259266
1813 80 18040726826942881334
19050596 39 18343300379244067186
200 152 18408881841146333683
20028762 73 18272083932940062223
20261772 1 18131069350489592894
20510252 161 17775011124523237905
21267235 1 18411991251408386902
23402539 116 17917422130069255005
23463225 33 18412265051230781164
23559900 14 17773607026847320654
26918003 58 18260267464712267083
2748010 2 17766296275276383293
2838139 119 12750139601819779947
350125 39 18412542111830664840
42 15 18411139134144075715
465052 167 18334019393273354146
5104073 3 18272091660017958675
5374978 207 18272932734593667080
7471813 234 17270576295322038767
83771 10 18333729113317858804
9981440 41 17183903008911650033

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
9.39
1.91
0.91
0.61
0.25
0.14
-3.76
-2.73
-0.33
0.07
0.11
0.19
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.894

> <PUBCHEM_SHAPE_VOLUME>
198.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$