9860832
  -OEChem-10101915063D

 37 39  0     0  0  0  0  0  0999 V2000
    0.8638    0.8580    0.1836 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453   -2.6550    0.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    1.3728    1.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    1.5133   -1.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -0.4889    0.3516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -0.8282    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    0.1734    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -0.9287   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997    1.5367    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065    0.4365   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580    1.4119   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -1.4397    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -0.8469    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.6282    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720   -0.7311   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766   -1.5667   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    1.6221   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -1.1323   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642    1.2149   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878   -0.1502   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -1.8157    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994    0.3008    2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207   -0.2294    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228   -1.3954   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -1.5802   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270    2.0318    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7117    2.1819    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    0.3174   -2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228    0.8524   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930    1.0697   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030    2.3966   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    0.4983    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -2.6436   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    2.6709    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -2.1815   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    1.9573   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278   -0.4458   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  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 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9860832

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
17
11
5
19
21
7
6
4
14
16
13
25
8
15
3
10
20
23
2
18
22
9
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.33
12 0.62
14 -0.01
15 0.03
16 -0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
3 -0.65
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.65
5 -0.73
6 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
009676E000000001

> <PUBCHEM_MMFF94_ENERGY>
26.8474

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17775280582624390408
11471102 20 18412544319237834318
12236239 1 17917993854561818379
12403259 415 18341889744786213769
13675066 3 17894636980233988282
15196674 1 18410294717830219618
15239154 128 18334860536563349564
15375358 24 18413392051071433006
15788980 27 18040998444642482434
1601671 61 18334577962534077044
17349148 13 17989213646219054194
18186145 218 18409172099299678507
18927931 339 9871478633392954225
200 152 17775565333890903922
20645477 70 18343590629224429942
21033648 29 18335412500175323609
21279426 13 18339364046286395030
21304253 335 18187653530749615212
21421861 104 17749658590253663690
221357 26 18201430403008486277
231179 274 17967529064721055466
23402539 116 17703793604434001768
23402655 69 18272931609153986319
23559900 14 18272092704180119130
335352 9 18410014308844467590
34934 24 18409443717991141626
350125 39 18266185105239443403
4214541 1 18410294739415916851
495365 180 17560510815970628130
5104073 3 18408041831632590906
543358 83 18411138018048729674
602551 16 15575010501670219928
633830 44 18271250417516161159

> <PUBCHEM_SHAPE_MULTIPOLES>
392.85
11.05
2.01
1.08
0.26
0.36
0.02
-3.12
1.59
-0.04
-0.05
-1.24
-0.25
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
832.873

> <PUBCHEM_SHAPE_VOLUME>
219.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$