25714087
  -OEChem-05052418293D

 60 62  0     0  0  0  0  0  0999 V2000
    1.7814    2.4793    0.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    2.9729   -1.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    1.7185   -0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4851   -4.8193   -0.4706 O   0  5  0  0  0  0  0  0  0  0  0  0
   -8.3251   -3.6305   -0.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392   -0.2670    0.8906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    0.9349    0.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115    2.1322    0.5259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0736   -3.7207   -0.3245 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9409   -2.6797    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7327   -2.0489   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -0.8664    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490   -2.0884    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3325   -0.8269   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406   -0.2357   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    2.6390    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3491   -3.9882    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    2.8868   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0127   -2.6625   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837    1.2339    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424    2.9622    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    0.9358    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    3.0485   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    2.5528    1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655    2.7144    1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    2.0386   -2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869    3.1306    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794   -0.2294    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    1.7723   -3.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465   -1.4616    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1723   -0.1542    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2993   -2.5434   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9065   -2.6186   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9322   -1.3113    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289   -2.5773    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9382   -0.3229   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969    0.7097   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -0.7907    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4275   -4.7559    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3092   -3.8943    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199   -4.3462    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7104   -2.7783   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8281   -3.6393   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5109   -2.0414   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    0.4150    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    1.3066    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    3.2500   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    2.3680    2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075    2.6467    2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    1.0932   -2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    2.4628   -3.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    4.1478    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    2.7022   -4.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    1.3622   -2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    1.0666   -4.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.8119    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618   -1.5336    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6985    0.7883    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794   -3.5610   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0150   -1.2150    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 56  1  0  0  0  0
  8 27  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 23  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 21 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 29  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 33  1  0  0  0  0
 30 57  1  0  0  0  0
 31 34  2  0  0  0  0
 31 58  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
25714087

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.36
10 -0.14
11 -0.14
12 0.12
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 0.14
18 0.08
19 0.14
2 -0.36
20 0.34
21 0.09
22 0.57
23 -0.15
24 -0.15
25 -0.15
26 0.28
27 0.3
28 0.1
3 -0.57
30 -0.15
31 -0.15
32 0.13
33 -0.15
34 -0.15
35 0.15
36 0.15
37 0.15
38 0.37
4 -0.52
47 0.15
48 0.15
49 0.15
5 -0.52
52 0.06
56 0.4
57 0.15
58 0.15
59 0.15
6 -0.55
60 0.15
7 -0.46
8 -0.49
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
6 10 11 12 13 14 15 rings
6 16 18 21 23 24 25 rings
6 28 30 31 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01885DA700000001

> <PUBCHEM_MMFF94_ENERGY>
131.695

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.996

> <PUBCHEM_SHAPE_FINGERPRINT>
10280341 67 7925632155216262534
11135609 201 9439407952280363061
11463208 1 17843977940316844390
11497681 19 18408605872972181620
117089 54 18411703209500858755
11761917 116 18411704296760392478
11963148 33 18191585247219116850
12522641 68 16959554842560416764
13347071 3 18412827992869529298
13383668 262 18199489791013833476
1361 4 18411981394806420720
13782708 43 18410290273167270816
13947930 73 17560792230686102980
14068700 675 18410859862501769552
14178184 131 18060131042246308047
14664723 55 10737548506733076047
14856354 85 18057041303209354896
15152005 1 18270398412138414527
15467298 65 18118960287605982738
15510800 12 18060142029009664341
15803439 3 15213298642669489681
16994733 274 9367342622188183228
19301676 85 18193552492601853107
19438510 23 10592047963954981653
19841028 212 18412260666100743002
20775438 99 17823702069431231712
208703 8 18412256268307757387
21424621 283 10159692495628028060
21585483 132 18188481381612331986
21796203 349 16343699963318056736
23523788 1 17131567079877870439
23569943 247 18270966877626214651
24983565 74 18047181961290401306
25025965 108 17461149960514497562
393628 194 9223224148658129107
406291 66 18413107290450308011
44280117 145 18337393738967555524
45377200 153 18199478667249619174
474113 269 18130212875025869743
6691757 9 18056767529605099633
96874 4 18407760335091398070
9896288 288 17630613310256263113
999808 66 17488738966217997260

> <PUBCHEM_SHAPE_MULTIPOLES>
650.43
26.06
6.19
1.84
20.04
3.96
1.66
43.05
0.53
-8.23
-0.02
1.22
-1.86
-2.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1387.206

> <PUBCHEM_SHAPE_VOLUME>
361.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$