146152930
  -OEChem-06142410163D

 56 58  0     0  0  0  0  0  0999 V2000
    5.4292   -2.7988   -1.1671 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7014   -1.0855   -1.5829 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4923   -1.8089    0.4511 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -0.5450    2.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    1.8663    0.0676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    3.8134    0.3499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5156   -3.5743   -0.0636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291   -3.1281    0.6526 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460   -1.0816    0.8533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146   -2.1289    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    2.8694    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819    2.2109   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    3.3556    1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848    2.7193   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969   -1.5372    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889   -1.2818   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    1.0103   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -1.5962    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -0.1976    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -0.6158    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    4.3221    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0494   -0.2723   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    1.3776   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -1.0066    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   -1.0382    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -0.6710   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    0.5369   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7854   -1.5695   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4797    0.5790   -1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8342    1.2765   -2.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107    3.7158    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    2.4581    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308    1.3312   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    2.9794   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348    2.5456    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    4.1764    2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394    3.0634   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    1.8876   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185   -2.0647    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -0.4972    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041   -1.9136   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407   -0.7550   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -2.6379    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -1.0534   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.1936    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -1.4438    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    4.7000   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    3.5539    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530    5.1647    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6586    0.3608    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9170   -0.8005   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    2.3179   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -1.9825    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -1.5398   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135    0.8408   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1486    1.8951   -3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
  9 54  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 22  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 29  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  2  0  0  0  0
 23 52  1  0  0  0  0
 25 26  2  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 55  1  0  0  0  0
 29 30  3  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152930

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
10
36
49
28
12
45
38
75
21
30
41
33
71
16
15
23
43
58
6
61
54
4
8
67
19
18
68
24
7
65
17
5
34
22
31
56
37
39
48
26
14
20
2
74
47
44
13
53
62
55
52
51
59
64
40
25
11
69
66
60
57
3
46
42
50
9
29
73
32
63
72
35
70

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.34
10 0.23
11 0.37
12 0.37
13 0.27
14 0.27
15 0.09
16 0.09
17 0.1
18 0.06
19 -0.14
2 -0.34
20 0.44
21 0.27
22 0.2
23 -0.15
24 0.57
25 -0.15
26 -0.14
27 -0.15
28 1.16
29 -0.2
3 -0.34
30 -0.18
4 -0.57
5 -0.84
52 0.15
53 0.15
54 0.37
55 0.15
56 0.18
6 -0.81
7 -0.21
8 -0.21
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 30 hydrophobe
1 4 acceptor
1 5 cation
1 6 cation
1 9 donor
6 17 19 23 25 26 27 rings
6 5 6 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
08B61DE200000001

> <PUBCHEM_MMFF94_ENERGY>
63.102

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18339074888003646549
11578080 2 18130786729738030864
11720765 8 18270961379160551929
1200032 147 15069171265782181053
12124843 1 18263064618557597197
12342043 65 17390815597038607819
12788726 201 18263639580764261995
13165053 182 17314536866018346860
13636023 20 18265601255437207019
13944108 23 17179369238204506053
14068700 675 18335424569476062446
14279260 333 18264758862216613630
14347329 18 16950273040523277675
14400156 266 17679289773309956218
14866123 147 18268719316253562761
14931854 50 18261658283008812069
15052358 14 18335132086456104359
15183329 4 18333450923965346987
15210252 30 17168140203877756853
15238133 3 17532073020726816104
15419009 47 18272369742445115493
16126227 98 8934701302692938110
16992727 255 17822851966438127829
20775438 99 17547840215249641875
21279426 13 18261386776255127301
21344244 181 17478626606756913420
21458453 9 13110668497741250830
21703447 108 18341612651203893296
221357 26 18189331450218628115
22393880 68 18188481488943893443
23536364 44 18334292050718772205
244849 19 17559373796493618522
249057 3 18411701011210780603
4339292 15 17916593030179327262
437795 70 18186236243192000351
437815 12 18342455941476428479
4403749 210 10231752258798338427
444735 79 10519694623190948445
46194498 28 17534343632792806095
508180 173 18260545645654829489
5171179 24 18272090517636266432
57527295 17 17603861230475049371
70251023 43 18410582816168857562

> <PUBCHEM_SHAPE_MULTIPOLES>
564.79
16.08
4.66
1.83
5.35
3.45
0.11
-12.45
11.17
2.72
-1.16
1.25
0.39
2.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1168.969

> <PUBCHEM_SHAPE_VOLUME>
323.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
