25052929
  -OEChem-04192413313D

 45 46  0     0  0  0  0  0  0999 V2000
   -2.5795   -2.3185   -0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717    2.8898   -0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079   -0.4640   -0.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -0.5431   -0.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6020    0.4174    0.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   -0.5098   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    0.3487   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    0.3752   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8580   -0.4896   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    0.3213   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1204    0.3777    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -0.0821   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181   -0.4326    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -0.6819    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -1.1235   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871    0.6759    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    1.2141   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    1.6908   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2885   -1.6381    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9267    1.0806    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6234   -1.2324    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9418    0.1242    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -1.1590   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -1.1769    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    0.9747    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    1.0183   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    1.0444   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921    0.9972    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8498   -1.1633    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -1.1181   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    0.9647   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    0.9637    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -1.0519   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0812    1.0224    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    1.0433   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -1.5494   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4230   -1.0922    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714   -1.0698   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761    2.0010   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673   -2.7021    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1988    2.1326    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4346   -0.1651    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5789    0.9987    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4155   -1.9754    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9817    0.4374    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 33  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 36  1  0  0  0  0
  5 13  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  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 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25052929

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.37
12 0.11
13 0.27
14 0.09
15 0.47
16 0.09
17 -0.14
18 0.47
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
3 -0.9
33 0.36
36 0.4
39 0.15
4 -0.87
40 0.15
41 0.15
42 0.36
43 0.36
44 0.15
45 0.15
5 -0.99
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <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 12 14 15 16 17 18 rings
6 14 16 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
017E470100000001

> <PUBCHEM_MMFF94_ENERGY>
32.0592

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.767

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18410292471900583564
10299344 5 18113898261078420074
10411042 1 18122626326504659787
10730089 173 18410293610150546537
11315181 36 18260268551175410441
11524674 6 16702302373370705263
12082328 90 18342457007129490740
12091667 2 18409168817992033282
12236239 1 17822009800787036075
13288520 33 18411138052782787077
13885169 127 18411419488851662388
14251764 18 18040150713310342722
14251764 46 18411699889358672279
14933364 13 18413388735826042472
15328684 2 17896587407200346200
15419008 47 17704065188587016072
15510794 2 18130793340035421310
21267235 1 18335987562706418827
21315763 28 18409166623997039452
21360443 120 17603865590130754754
21792961 116 17775569707096052234
22224240 67 17240482520805094442
232437 2 18408886223337191706
23402539 116 18413385458903126535
23521765 1 18341895195474154414
23559900 14 18341888623979266369
335352 9 18410568484564630117
33684 2 18333168371652893298
3545911 37 18342738507401082296
4073 2 18041283279149107210
4325135 7 18333732420906919966
5758199 1 17821728334917374618
67123 10 18409730673862839748

> <PUBCHEM_SHAPE_MULTIPOLES>
426.07
28.85
1.73
0.6
83.61
0.42
0
-0.72
1.05
-3.62
0
-0.03
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
878.209

> <PUBCHEM_SHAPE_VOLUME>
243.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$