25052857
  -OEChem-04192402553D

 48 49  0     0  0  0  0  0  0999 V2000
    2.0413   -0.4261    2.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    0.1422   -2.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -1.8354   -0.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -1.8203    0.2739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4817    3.0952   -0.6536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -0.2016   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189    0.6132    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -1.0747    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -2.6650    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987   -3.4695    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6617    1.4618   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -2.6209   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6842    2.3014    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -1.0174   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    0.5941    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -0.2936    1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636    0.7499   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527   -0.8507   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    0.0277   -1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    1.2854    1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383    1.5952   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710    2.1272    1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893    2.2820    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663   -0.8324   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012    0.4785   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209    1.2639    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -0.0623    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630   -0.4332    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6277   -1.7545    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -2.0464    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189   -3.3748    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890   -4.1279   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -4.1253    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0028    2.1186   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1765    0.8064   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -2.4201   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -1.9839   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169   -3.3011   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1764    2.9689    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3503    1.6509    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -1.9019    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -1.3587   -2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1226    3.6872   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8746    3.7254   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    1.1826    2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    1.7312   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794    2.6629    2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5235    2.9380   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 36  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 41  1  0  0  0  0
  5 13  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25052857

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
12 0.37
13 0.27
14 0.11
15 0.09
16 0.47
17 0.09
18 -0.14
19 0.47
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.9
36 0.36
4 -0.87
41 0.4
42 0.15
43 0.36
44 0.36
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.99
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
6 14 15 16 17 18 19 rings
6 15 17 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
017E46B900000001

> <PUBCHEM_MMFF94_ENERGY>
31.6346

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18272376394785221267
10981352 41 11242260675327043601
12633257 1 15647327606270079450
12661589 4 10447630406171330557
12778500 126 18333724711699067498
13383661 66 11964210914593776992
14123256 34 9583517629633011557
14251740 57 8790878580050859759
14251764 30 9223231854081963481
14341114 328 16950567730872206795
14429114 114 18194401096714089521
14565420 104 18041278748037867731
14931854 50 17560803208738719081
14950920 106 15430315888489246959
15238133 3 17895479223383933446
15510800 12 8430317910066613257
15803439 3 16773794818632332319
17134984 74 13830119599143761437
21033648 29 18334867125565667755
21095086 4 10665218225068862761
21585481 104 16271379483338508801
21585482 310 9943512052025804585
21968339 14 16988846077405555058
229767 8 11094723828973669109
23522609 53 17242460649692721772
270888 7 18410290307568758659
2748736 6 18408878526159704933
2838139 119 18271516589598314099
3862424 121 13685428332259849373
3918712 181 18340199701358487097
4756326 101 15912174617764165954
5219985 13 18408602548741419039
56633871 153 11386375859287267657
5718773 13 9295287240622999185
59682541 52 16343706495730665613
6712543 237 14923948934433854577
7808743 9 18337388348398210971
7970288 3 9367350331992329569
9849439 229 18408880729367313987

> <PUBCHEM_SHAPE_MULTIPOLES>
446.65
19.54
3.55
1.72
41.23
1.01
-0.43
-25.48
-1.2
4.43
0.21
-2.91
-0.19
1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
917.699

> <PUBCHEM_SHAPE_VOLUME>
256.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$