25539343
  -OEChem-04162405373D

 47 50  0     0  0  0  0  0  0999 V2000
    2.7877    3.2652   -0.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925    2.5344    0.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3377   -2.2886    0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    1.9806   -0.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738    1.5891    0.6115 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    0.6895   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577    3.1195   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725    0.4349    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    2.8731    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309    2.1833   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    1.5478    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100    1.0156   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    0.2844    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    0.6387   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174   -0.8349    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    0.2276    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928   -1.2181   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134   -0.4706   -1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -1.5823    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6336   -2.3374   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318    0.1622   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -2.6916    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -3.0684    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128   -1.0759   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0693   -1.2012   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3867   -2.5793   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3014   -3.1979   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -0.1406   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842    0.7402   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    3.2346   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    4.0425   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118   -0.4781    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952    0.2815    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    2.8269    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    3.6995    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.5884    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    1.2014   -2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -0.6526    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -0.7471   -2.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434   -1.3061    2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109   -2.6502   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081    1.0609   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8189   -3.2611    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -3.9321    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6862   -0.4046   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2929   -3.0615   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715   -4.2230    0.1506 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 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25539343

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.57
10 0.54
11 0.62
12 0.09
13 -0.15
14 -0.15
16 -0.14
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.11
22 -0.15
23 -0.15
24 0.09
25 -0.15
26 -0.15
27 -0.01
3 -0.28
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.66
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.66
6 0.3
7 0.3
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 3 24 25 26 27 rings
6 12 13 14 15 17 18 rings
6 15 17 19 20 22 23 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0185B30F00000001

> <PUBCHEM_MMFF94_ENERGY>
70.9561

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18411418406104289793
10258705 36 17624700060516193806
10622 236 18408604751500128301
10693767 8 18267575987670203883
11475781 23 13551194411494106294
11607047 403 18197483238017323576
117089 54 18198635345488006822
11809386 21 18411703158678162585
11963148 33 17909825771552721623
1200032 147 11959725010884916142
12166972 35 18113057151324990439
12342043 65 16485591831381493860
12422481 6 17060345123773258901
12661589 4 18341051908220323662
13533116 47 18337953497205933321
13540713 5 18268731487912045145
1361 4 18193275415581267883
13782708 43 17846214436533526067
14211702 104 18411982481390987355
14251740 57 18413102883639432096
14347332 77 18409729556649252789
14951699 99 9943807811483025355
15001296 14 18189045568204928827
15183329 4 18410016572155114711
15188451 53 18131064909809653521
15238133 3 8358249312206441366
15684393 108 17896331379704130799
15728490 51 18341044190791346602
17492 89 18413390942632585289
17857418 61 18335141977159027953
18393751 57 10663836187241198085
19438510 23 11311761878796630566
19958102 18 17968369152483759495
20028762 73 18342175548732048478
20691028 202 8430054044445922375
20775438 99 18116149068216954218
20843269 155 18410855430227083626
208703 8 18410569569936315614
21585483 132 18339064000120165943
21703447 108 18340764948523111568
21774942 28 8718241539850099946
23522609 53 18049480047191168293
23569914 152 12325615963327619408
25222932 49 18410581699735693604
2748736 6 9223234010029237955
32027 91 18270954774180513801
373842 8 18413109446334519535
4017518 198 15882337913581471906
406291 66 18411415116396438547
439807 62 18334860537302016199
50009960 94 18336808845640961082
5047190 6 16372391590348295922
5085150 59 18273493447676749119
5104073 3 17917719015278510505
5718773 13 18411697673356215535
5719381 36 17914327138356826463
59682541 52 14418126280359198722
6058803 2 18268735920729985329
6712543 237 16200433572675711543
7970288 3 18337952290299309858
86090 222 16414102753184135294
96874 4 18335414647437717643
9849439 229 9511457818664289949

> <PUBCHEM_SHAPE_MULTIPOLES>
528.08
19.72
4.29
1.3
22.94
0.18
0.09
-24.35
1.51
0.6
-0.49
-1.91
-0.33
-2.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1152.266

> <PUBCHEM_SHAPE_VOLUME>
285.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$