61122
  -OEChem-04232410013D

 50 51  0     0  0  0  0  0  0999 V2000
    3.2762    1.5462    0.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    2.0925   -1.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1405   -0.0781    0.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8148   -0.4050   -0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    0.3177   -0.5129 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    0.4555   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    0.4188   -1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    1.0391    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -0.3187   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    0.3216    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -0.8985   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    1.4631   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -0.3482   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -1.5420    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451   -1.4846   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    0.6038    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -2.7716    1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -2.7143   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595   -3.3576    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701    2.4680    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1608    0.7612    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872    2.4436    1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4645   -0.0125    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.4422   -2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408   -0.0419   -2.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    2.0986    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    1.0482    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -0.2777   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -1.3777   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -0.7003    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    0.8638    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998   -1.2715    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -0.6634   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -1.1199    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -0.9985   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171    0.9477    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031    1.4785   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -3.2683    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -3.1696   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233   -4.3136    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    3.4764    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    2.1765   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2719    1.6357    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8911    1.0916    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    2.7151    2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    1.4365    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317    3.1384    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3549   -0.9206    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2690    0.6040    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6512   -0.8973   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  1  0  0  0  0
  4 50  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  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
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61122

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 0.27
11 -0.14
12 0.66
13 0.27
14 -0.15
15 -0.15
16 0.28
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.28
21 0.28
23 0.28
3 -0.56
34 0.15
35 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
5 -0.81
50 0.4
6 0.2
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 cation
6 11 14 15 17 18 19 rings
6 5 6 7 8 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
0000EEC200000001

> <PUBCHEM_MMFF94_ENERGY>
51.372

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 17988358153876073981
12596602 18 18272375265815029435
13073987 5 18412549795706505801
13533116 47 18409173177874390731
13540713 4 17970047968619912612
13835254 42 18335704902055900037
13955234 65 18411416198495426378
14461889 52 18262521528232232707
14565420 104 18199461233196286200
14739800 52 17846490452480340144
17844677 252 18261117314671513885
1813 80 18054237527167787158
20645477 70 18408890603169949903
21344244 78 18130212757938113768
21421861 104 18341323423293865072
22149856 69 18043557017961390769
22182313 1 17677314031458164597
22224240 67 18262512727527913312
23081809 10 12107791822597740657
23419403 2 17607775372190602150
23559900 14 18114475503823263223
25147074 1 17845918723908846399
3004659 81 18342745074728071687
3411729 13 18343301491914851496
3421961 26 18261392183228900434
34934 24 17917709162064116668
4073 2 18263650718173752907
42630746 31 18333168375204003779
4340502 62 18408885174077813915
465052 167 18338805498801682711
5104073 3 18341342093981236761
54076057 127 18131082553435409979
59755656 215 18410018732407438340
70251023 43 18197792006999093882
8272917 22 18409452505051013724
8509985 295 17989204816167291491

> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
14.22
3.08
1.5
39.99
1.28
-0.15
-2.3
4.26
-7.49
0.91
-1.12
-0.2
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
908.168

> <PUBCHEM_SHAPE_VOLUME>
256.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$