146153069
  -OEChem-06142410183D

 51 53  0     0  0  0  0  0  0999 V2000
   -0.4817   -0.5497   -1.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674    1.6792   -0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    0.1595   -1.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3458    2.7890    0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259   -1.2223    1.9601 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0148   -1.8755    0.9189 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918   -1.9134   -0.6961 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902   -0.7572    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242   -1.0622    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5740    0.4765    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090   -1.6412   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3178    1.7338    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -0.9807   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057   -0.7289    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322    2.9354    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556    0.4761   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    0.5624   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -1.5325   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6606   -0.7270    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -0.5932   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3477    0.4326    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -1.8837   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484   -1.8164   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334    1.8806   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465    1.7224    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1898   -2.0488    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7569    0.5657    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2509    3.9197   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -1.7711    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448   -0.1544    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0966    0.5783   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    0.3938   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275   -2.5885   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720   -0.9593   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441    1.8534    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934    1.6343    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   -2.8302   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -2.4023   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -1.8361   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -2.8641    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -2.7520   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    2.6202   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821    2.2403   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730    1.8359   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774   -2.5158    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -2.7308    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1223   -1.9650    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7458    0.9339    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3191   -0.3704    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3337    1.2694    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6223    4.7928   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4 25  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
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 14 22  1  0  0  0  0
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 17 20  2  0  0  0  0
 17 24  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153069

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
53
132
112
54
15
7
29
24
26
49
109
84
86
74
107
40
133
58
105
21
2
1
131
134
127
55
124
110
46
48
100
35
65
120
36
34
11
111
94
116
42
13
89
106
20
19
37
101
9
14
38
33
70
47
71
73
102
99
79
8
91
44
87
108
22
129
57
18
28
90
60
63
64
82
10
81
66
117
119
23
41
103
16
43
72
61
114
67
52
80
88
32
78
50
104
98
17
25
39
6
27
75
3
93
56
69
85
45
126
96
77
113
123
92
31
51
83
115
30
59
76
68
12
118
62
128
4
97
130
125
95
121
122

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.09
11 0.3
12 0.2
13 0.57
14 0.03
15 -0.2
16 0.08
17 -0.14
18 0.34
19 -0.17
2 -0.23
20 0.08
21 -0.12
22 -0.15
23 -0.15
24 0.14
25 0.71
26 0.14
27 0.14
28 -0.18
3 -0.57
37 0.37
4 -0.57
40 0.15
41 0.15
5 -0.21
51 0.18
6 -0.21
7 -0.73
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 28 hydrophobe
1 3 acceptor
1 4 acceptor
1 7 donor
6 14 16 17 20 22 23 rings
6 2 14 16 19 21 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
08B61E6D00000005

> <PUBCHEM_MMFF94_ENERGY>
70.3166

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.554

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18410857659288742822
10319926 262 18408891719808796807
10554248 39 15697718095659268454
10693767 8 9583527503916020628
10883706 163 18267585710780537937
12124843 1 10735875062577494985
12596602 18 18260544515904129698
13383668 362 18117571828221714657
1361 4 8430315749608788544
13627175 4 15647608940409779346
13668630 136 13407082465997369130
13685833 64 14562538361964913054
13782708 43 12757153476096571718
14347332 77 10881395426898692286
14849402 71 18041849527363293780
14931854 50 10519701147304306055
15183329 4 16128657461739828112
15326921 28 17461993268600463109
15348495 7 18335135393607653130
15510800 12 13190331323998865792
1577012 14 18060131081517672276
16110190 28 18410570699812940164
16760501 71 18413388756815777324
18393751 57 18413390921516529783
19958102 18 10663820797682396908
2026 5 12829205559786762729
20691028 202 18201711890933590784
21033648 29 18130238056086848767
21130935 74 18259704493221329682
21136928 126 14881449094479215616
21136928 87 14082075334977605146
21521239 73 9727637211455136884
21792934 111 18113338588148324149
23198884 109 12247673872830172711
23559900 14 17979942435805306959
3663271 9 18334293201801799010
3711267 37 17846504755565474184
397830 11 18334858333387583958
4169191 19 18341891909080959509
4258327 124 17561078138090026157
504579 68 11959730439137924923
504843 32 16773784922669187695
5104073 3 18260834816590201358
5109719 28 18272662280793240066
5364581 5 18337673113013772169
58083652 198 18042382747642321012
6438161 24 8286208219433143868
6608658 132 13542468627224307651
6697151 62 13768212752262137071
68570916 9 18411696629937878958

> <PUBCHEM_SHAPE_MULTIPOLES>
537.81
25.63
3.23
1.4
18.97
2.63
0.05
11.55
13.53
4.33
0.08
0.31
-0.32
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1127.725

> <PUBCHEM_SHAPE_VOLUME>
303.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
