71426847
  -OEChem-04202411563D

 35 35  0     1  0  0  0  0  0999 V2000
   -0.9010   -0.1978   -1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647    1.1684   -0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5808   -0.3087    0.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5817   -1.1095    0.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    0.2527   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405   -0.6876   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -0.4278   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125   -0.0360    0.4055 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2410    0.4751   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -0.9485    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166    0.1637   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511   -0.7693   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187    1.4653   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878   -0.4009    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553    1.8336    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899    0.9007    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665   -1.3736    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    0.5596    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    1.1621   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992   -0.9594   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313   -1.6119    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -1.3540   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -0.7310   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    0.2487    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    0.7414    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    1.3881   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673   -1.8851    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -1.1741   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2784    1.5598    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3246   -0.9276    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -1.7814   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496    2.2293   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    2.8486    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    1.2105    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469   -2.3863   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71426847

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
93
66
6
48
85
22
18
42
25
7
73
27
23
17
88
49
30
31
41
68
86
20
67
95
84
36
15
11
43
64
55
62
12
9
80
72
81
2
34
19
70
74
4
99
100
35
69
53
90
96
92
3
65
83
98
58
32
78
47
91
63
29
97
75
77
57
37
40
33
59
38
5
94
54
79
50
39
45
61
82
44
89
28
16
71
8
24
52
26
13
60
101
76
87
21
10
14
51
46
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 0.28
11 0.08
12 -0.15
13 -0.15
14 0.09
15 -0.15
16 -0.15
17 0.42
2 -0.68
29 0.4
3 -0.68
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.06
4 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0441E31F00000001

> <PUBCHEM_MMFF94_ENERGY>
38.9911

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.529

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18060134367014640250
11315181 36 18260550030610625213
11858739 19 11963380839628662008
12091667 2 16515684416165608885
12107183 9 17617658756946310360
12236239 1 18186804681517617892
12596602 18 18334575741751090184
12916748 109 17346886637290645112
13073987 5 18200595796178453074
13288520 33 18113337518585058663
13668630 136 16298389075840749907
13964095 4 8430319043141634306
1420 363 18334296470166442022
14251732 16 18410012177986534160
14251764 18 18408040732759083844
14251764 46 18411417315234343682
15048467 5 11815898955021395794
15242439 84 12035450553394080999
15690457 1 18261672670975394067
15716309 27 18408323302235205591
17834072 8 11530482233272398062
17834076 25 13830130594244117006
17844677 252 18412269423982625256
17870717 6 12396301430940974713
18222031 100 15719111362373440582
19433438 28 18272928328026118024
19489759 90 18334295353553936449
200 152 16298385764795276933
20281389 69 17418371394407792520
20621476 66 10663826286381816219
20645477 56 16917343719069116285
22224240 67 16845573132479826791
2297311 6 18130801039614070397
23035841 295 18040434399456816970
23081809 10 17530690883625098716
23402539 116 18040151799304124421
23559900 14 17970066845554929409
29717793 49 7853576833932653248
3004659 81 8214140755549690190
328311 84 17775010055725286174
42788 4 18412544306141844940
5104073 3 17986963954949838539
542803 24 13038903326656308422
559249 180 18113053823173585455
59682541 35 18059854021055581802

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
18.89
1.4
0.82
22.8
0.32
-0.02
-4.59
5.68
-1.69
0.14
0.02
-0.01
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.04

> <PUBCHEM_SHAPE_VOLUME>
192.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$