25162585
  -OEChem-05052410153D

 62 65  0     0  0  0  0  0  0999 V2000
    0.9478   -0.1949    2.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    0.6812    2.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920    0.1230    1.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -0.1910   -0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    1.1905    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195    0.6574   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    1.5917    1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -0.3767   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642    0.5171    2.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    0.1923    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    0.2625    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521    0.7059   -1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203   -1.4547    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767   -0.1217    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074    1.6050   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798    0.8017   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -1.5742   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -2.5518    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334   -1.4358   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -2.7909   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    2.0451   -1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    2.0012    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398    0.4109   -2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -3.7683    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046    2.2158   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1933   -1.8264   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812   -3.8878    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4965   -0.9031   -2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098   -2.9193   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    2.8810   -1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    2.8373    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    3.2771   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    2.1027    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    0.2060   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    1.5085   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    2.5043    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173    1.8484    2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -0.6401   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -1.2977    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -0.3867    2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    0.8979    3.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    1.3620   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    0.1037   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792   -0.7546   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -2.5004    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032   -2.1644    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026    1.7442   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    1.7038    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2846    1.1170   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -4.6244    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    2.2633   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043    2.8270   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1346    2.6791    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5486   -2.8496   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986   -4.8425    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0880   -1.2076   -3.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -3.0368   -2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4197   -2.0335   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -3.7843   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015    3.2239   -2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    3.1489    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2880    3.9287    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 25  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 24  1  0  0  0  0
 18 45  1  0  0  0  0
 19 26  1  0  0  0  0
 19 46  1  0  0  0  0
 20 27  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 47  1  0  0  0  0
 22 31  2  0  0  0  0
 22 48  1  0  0  0  0
 23 28  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  2  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25162585

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.57
10 0.57
11 0.54
12 0.44
13 0.12
14 0.09
15 -0.14
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.14
26 -0.15
27 -0.15
28 -0.15
29 0.14
3 -0.66
30 -0.15
31 -0.15
32 -0.15
4 -0.48
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.06
50 0.15
54 0.15
55 0.15
56 0.15
60 0.15
61 0.15
62 0.15
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
6 13 17 18 20 24 27 rings
6 14 16 19 23 26 28 rings
6 15 21 22 30 31 32 rings
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
017FF35900000001

> <PUBCHEM_MMFF94_ENERGY>
112.1952

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
11135926 11 18339653333439358442
11475781 23 17023446596098336061
11763715 3 17131001845740754610
12597179 24 18115597087899890754
12616971 3 18129394717477156491
13540713 5 18059025972772478809
1361 4 18340484586555029167
13911987 19 18118419568292326772
14068700 675 18196926674310674434
14118638 360 18342455976427030029
15328829 1 17846210047709601934
15705408 1 18193579808566560300
16989378 47 18057905575241183518
19304671 126 17606932076805572309
19315092 285 18202284671792794208
19319366 153 18270954752115425046
20554085 129 18057876035041566760
20775438 99 18409725205600293618
21033648 29 17167867461228466951
21033650 10 15285941151266027385
21223535 225 17460024094476762653
21968339 14 18335978740237308024
23522609 53 17845116059394509817
23559900 14 18338510820577877105
24771293 8 18270681957937318490
3004659 81 18341043021911817815
3103668 31 17617664701419418246
312425 54 11527946794604449749
312425 83 18187636960992321837
32027 91 18041842796490398354
34797466 226 17894909655418632989
3504750 166 17258495540509762074
4015057 19 18409175406624749345
4098825 35 18335143055881770785
4149490 64 18333732446561231939
44317340 157 18335707113831330985
513532 50 17676481740317110538
6058803 2 18057620775458352688
6376802 90 17895193337766194355
70251023 43 18264488390987696106

> <PUBCHEM_SHAPE_MULTIPOLES>
636.84
16.76
4.24
1.98
16.82
2.35
0.3
0.08
-8.79
-10.09
-0.48
1.94
-0.6
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1374.753

> <PUBCHEM_SHAPE_VOLUME>
347.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$