247700
  -OEChem-05052414133D

 33 35  0     0  0  0  0  0  0999 V2000
    1.7419   -0.9372    0.3638 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   -0.5686    1.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -2.3343   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -2.0988   -0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613    3.0280   -0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -0.0837   -0.8248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644    0.1896   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -0.5785   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060    0.7615   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -0.9333   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -0.2279    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    1.4728   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286    1.8492   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   -1.5947    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457    1.0825    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    0.8905    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511   -0.8042   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -1.2691    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4786    0.0659    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518    1.4509    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209   -0.2440   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712    0.8837   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    0.6982   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173    2.2831   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -2.6425    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    2.1152    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775    1.3512    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -1.6769   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080   -2.0577    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5183    0.3154    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239    2.3301    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363   -0.6842   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    1.3206   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  4 10  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 21  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
247700

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
5
14
15
8
13
7
16
1
6
12
9
4
3
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.45
10 0.47
11 -0.01
12 -0.14
13 0.47
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 0.42
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.57
6 -0.75
7 0.21
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
6 11 16 17 20 21 22 rings
6 7 8 9 10 12 13 rings
6 8 9 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0003C79400000002

> <PUBCHEM_MMFF94_ENERGY>
53.4262

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.639

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339352076751007776
10319926 262 18266164055604518202
10366900 7 18260547844081719593
10498660 4 18336257951375681788
10670039 82 18187937140704802324
11014199 57 17549817132798138711
11045977 3 18272368693940371465
11578080 2 14044368167674997745
11595378 159 17822561729527666152
12011746 2 18341888598103804925
12107183 9 17541653916127730370
12236239 1 17676490540288264598
12390115 104 18200042728797392201
12555020 224 9439404610310048569
12596602 18 17385439942539127800
12730499 353 18272657857325416102
12916748 109 18409730673256113392
13140716 1 18046629176842949995
13402501 40 18343584061955306904
13533116 47 17313092035230724810
14341114 176 18413394232735432328
14341114 328 17894627058759184634
14787075 74 18040718107832280849
14848160 23 11602536537576308936
15099037 51 9727637210932845091
15183329 4 11887962029722241870
15196674 1 18410011005233667478
17349148 13 16950006928217394956
17844677 252 18343027674912529696
1813 80 17240485809810981756
19784866 170 18410293614197879727
200 152 13839978923883118847
20510252 161 18341612556287182089
20645477 70 17131561557436235094
21033648 29 17917135143985339848
21065198 48 18113894905875369346
21267235 1 18335430105699774811
21652331 79 18410853256868149648
221357 26 18131070424769506544
2297311 6 18341059561556237029
23175994 123 16988564606254287752
23402539 116 18341046402209062871
23557571 272 18341901761772534868
23559900 14 17979910510606493454
3009799 131 18187070772876035861
34797466 226 17988651812872863828
350125 39 18409450327634911780
3545911 37 18410576167026492670
474 4 17675933105542388796
5104073 3 18336264522675392002
542803 24 17346600772324484594
5486654 2 18334016124433846731
59755656 520 17676485073433752754
6442390 28 18410572903400480466
9996256 80 18408884014990798106

> <PUBCHEM_SHAPE_MULTIPOLES>
428.14
13.19
2.14
0.92
6.58
0.5
0.15
1.45
0.85
-1.29
-0.11
0.61
0
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
932.683

> <PUBCHEM_SHAPE_VOLUME>
232.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$