5273469
  -OEChem-10261501193D

 32 33  0     0  0  0  0  0  0999 V2000
    1.2197   -0.5789   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -2.5584   -0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5936   -0.3220   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -1.2972   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    0.2285   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    0.0224    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448   -0.1448   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    1.1346   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639    0.9288    1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008    1.4849    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -0.9333   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    1.2172   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7469   -0.7507    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -0.4335   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -1.3433   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834    1.9734   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9173    0.0052    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    1.3673    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -1.8627   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -2.0142    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249   -0.0356   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950   -0.4031    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985    1.5681   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    1.2020    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5235    2.1907    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -2.0091   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    1.7276   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913   -1.8108    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.6254    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603    3.0330   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8535   -0.4664    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7970    1.9556    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5273469

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
51
42
28
66
45
57
58
5
32
60
20
52
4
34
16
54
37
55
59
11
39
3
47
48
33
46
38
2
36
53
56
41
63
61
35
18
24
62
30
29
44
21
65
6
25
43
15
27
14
17
10
7
40
8
23
50
22
19
26
12
13
31
9
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 -0.15
11 -0.18
12 -0.15
13 -0.15
14 -0.14
15 0.71
16 -0.15
17 -0.15
18 -0.15
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
4 0.42
5 -0.15
6 -0.15
7 0.03
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 3 5 6 8 9 10 rings
6 7 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050777D00000001

> <PUBCHEM_MMFF94_ENERGY>
47.1535

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040722471962113297
10354089 29 17458063785692899652
10378564 45 17917720054913225326
10670039 82 18271539593733509564
10688039 33 15646765691677759020
11128504 68 15339116848920043402
11796584 16 9439406821722307669
12555020 224 9655286005063678553
12596602 18 17022621991851924705
12633257 1 16081093705239732894
12730499 353 17989214745747065006
12916748 109 18413111658025320504
12969540 114 17561357383361492455
13167372 99 18334856082961961840
13288520 33 9367344838929273723
13685833 64 8790879696873842221
13785724 45 17758668954725988410
13955234 65 18266179418065089858
14123256 34 8430316874352130304
1420 369 8214144062194408060
14341114 328 17385725807014372298
14528608 73 17917708006765068591
15183329 4 11455895754317206713
15188451 53 14562826494789526209
15348495 7 13912615982329968901
17857418 61 10447932758609286764
17870717 6 11167938070287675649
18222031 100 8862942792659686450
19784866 240 9007056889919246791
20281389 69 18410009931407454113
20374829 77 9799693696858726103
20645477 56 18272369793415114807
20645477 70 16486988284463854470
21150785 3 15984813865989681485
212847 35 18412823578043088410
221357 26 16415764111148653784
22289505 5 17632859733445782424
23016692 55 9655579629869451010
23198884 109 15769780156658219259
23272321 79 18408323302493467111
23559900 14 18053943948709848999
245318 6 17243321557837372428
25122255 55 7925634439938202377
2767999 5 18410005542093315349
2838139 119 18201144495108626324
2916195 48 18343578572744262673
293599 30 18343021103185117046
29717793 49 13254805642090129304
312425 54 15213019328035304793
3472631 163 18340490088217542676
34797466 226 17632583776868959965
351380 3 9943808880592284892
4340502 62 16805323292577400922
44062 13 9943509822484077893
465052 167 7853572426805785656
5104073 3 18189338979111701987
5718773 13 10954327171974224625
59682541 35 18334869338069424843
59682541 52 16128382523571622524
7970288 3 9151184151243597920
8863177 126 10807064094533739333
960060 61 13398628368467642050

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
16.98
1.85
0.97
2.33
0.16
0.08
-9.3
1.51
0.6
-0.16
-1.44
-0.19
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
760.883

> <PUBCHEM_SHAPE_VOLUME>
199.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
