44225636
  -OEChem-04262415233D

 33 35  0     0  0  0  0  0  0999 V2000
    1.7408   -1.7112    1.6253 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166    1.8598   -1.2572 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -2.0973   -0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496   -1.1040   -0.5360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    1.1706    0.2589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    0.0876   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -2.2775   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    1.2026    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -1.1542   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.0879   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    0.0813    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363    0.1872   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    2.3982    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311   -2.9841    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692    1.3823    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    2.4891    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -0.8324    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949    0.9910   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    0.9867   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.8365    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142    0.0730    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -1.9919   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434   -2.9829   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4775   -0.6360   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    3.2688    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -3.3200    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232   -2.3583    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822   -3.8682   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532    1.4482    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021    3.4201    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    1.7063   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -1.5481    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968    0.0699    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44225636

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.19
10 0.36
11 0.09
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 0.19
18 -0.15
19 0.19
2 -0.19
20 -0.15
21 -0.15
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.48
5 -0.63
6 0.12
7 0.3
8 0.18
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 5 acceptor
6 11 17 18 19 20 21 rings
6 4 5 6 8 9 10 rings
6 6 8 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02A2D46400000001

> <PUBCHEM_MMFF94_ENERGY>
58.5635

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18058143147541703090
10411042 1 17909825780190375735
10498660 4 18343584053196684100
10616163 171 18412544327311219991
10759866 29 18408043991948230066
10906281 52 18342750594188198045
12107183 9 17975688390408628378
12173636 292 18343011207691126740
12236239 1 18334292059488061208
12251169 10 18335415712493946857
12390115 104 17773613636992412953
12403814 3 18040994012732469293
12553582 1 17981878950179847583
12788726 201 18265049326407069459
13140716 1 18199466739676220569
13538477 17 18409722971762586112
13583140 156 17458627774859828825
13760787 19 18334576854047139254
14739800 52 18199169871875013744
14787075 74 17537721375357868890
14790565 3 18270973319312247977
15042514 8 18412547639332164467
15342168 16 17168441466338271972
15669948 3 18342450461140291623
15806764 133 17274546545826039680
16752209 62 18201424926350456935
16945 1 18272649039524994101
17492 89 18409449202279951842
19050596 39 18334006199138660496
19422 9 18334570270147448906
20510252 161 18129946796372699995
20715895 44 17614835224330903005
22182313 1 17916887767086418591
23366157 5 18049450240228364815
23402539 116 18272075086044929733
23493267 7 18342178855808789363
23557571 272 18058743510010935238
23558518 356 18120096331808203060
23559900 14 18060146393075972350
23566358 27 18187646843543823554
23598291 2 18333724728425366070
25147074 1 18187077387036032946
2748010 2 17912627292978350341
38570 142 17896630378268579260
474 4 17749395914085205836
5104073 3 18336819879664639312
633830 44 18041287621054867142
7097593 13 18117544137897956338
77492 1 18261385659510817586
9709674 26 18201722820955374919

> <PUBCHEM_SHAPE_MULTIPOLES>
401.79
9.09
2.81
1.02
4.73
0.88
-0.08
-3.28
-0.07
-3.11
0.01
0.72
0.19
-1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.913

> <PUBCHEM_SHAPE_VOLUME>
216.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$