92907
  -OEChem-12272222053D

 29 28  0     1  0  0  0  0  0999 V2000
    2.1586   -2.3329    1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -1.5329   -1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    1.7279    1.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.7008   -0.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    0.6397    0.9278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816   -1.1326   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -0.1846   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -0.5546    0.2594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1041   -0.7092   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662    0.2738   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063   -1.4963   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    1.7201    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    2.8807   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -2.0868    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089   -1.3612   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    0.0106    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    0.7803   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3463    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571   -1.6380   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -0.9785   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561   -0.1775   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    1.1763   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    0.7767   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    1.1365    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082   -0.1951    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126    3.7415   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    2.6057   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373    3.1597   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -2.9459    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92907

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
36
42
25
51
31
12
20
9
7
49
46
37
26
28
45
2
55
5
40
18
47
43
22
30
27
15
32
48
8
21
17
54
44
53
52
39
24
38
41
11
33
4
29
34
6
19
35
23
14
16
13
3
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.27
11 0.66
12 0.57
13 0.06
2 -0.57
23 0.37
24 0.36
25 0.36
29 0.5
3 -0.57
4 -0.73
5 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 1 2 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00016AEB00000001

> <PUBCHEM_MMFF94_ENERGY>
11.482

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18411702118647347337
10980938 120 18341047514526392957
12932764 1 17968089803373299215
13380535 21 18266748054923650863
13380536 305 18411141324598892103
13922767 16 18339634551848137491
14344429 50 18409735027725600599
17041 49 18338794490610176531
18186145 218 18409446973512938071
18410436 195 18270959021191103962
20339313 130 18341899537095396407
20645477 70 18341608222770890087
20671657 1 18339361967174180917
21524375 3 18049994799168215084
2255824 54 18408887334436171391
23380061 81 18410578392241616505
23532345 12 17775005627202306491
23598291 2 18202556289856354287
6049 1 17749384833106102941
7364860 26 18201718466016467118
7615 1 18059840788883471143
81228 2 17763753087590737274
81539 233 18262511623541690884
88987 49 15984808389948415119

> <PUBCHEM_SHAPE_MULTIPOLES>
239.96
6.61
2.64
0.99
10.05
0.81
-0.09
1.41
-0.44
-3.49
0.08
-0.25
0.08
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.407

> <PUBCHEM_SHAPE_VOLUME>
148.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$