139992
  -OEChem-05142409493D

 43 43  0     0  0  0  0  0  0999 V2000
    1.2206    1.2876   -0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5327   -1.9932   -0.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2198   -0.1947    1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -0.3713   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286    0.6009    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443    0.2167    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -0.0267   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3586   -0.7035    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505    0.9560   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6785   -0.0435    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    0.3443   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8603   -0.9653    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    0.7858   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    1.5279    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -0.4659   -0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    1.0182    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069   -0.9755   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0142   -0.2335    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3407   -0.7643    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6006   -1.2788    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8735   -0.6803   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349    0.8934    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    1.5136   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3253    1.1341   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0695    0.5217    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -0.9295    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181   -0.3355   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2046   -1.6069    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4195   -1.0289   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    1.2919    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489    1.8601   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6517    0.2257    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8168    0.8842   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -0.5538   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    0.0565   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9326   -1.2218   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7666   -1.8935    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7939   -0.4764    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985    2.5036    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -1.0624   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415    1.6121    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521   -1.9511   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297   -2.3424    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  2 43  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  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  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  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 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139992

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
31
19
59
49
61
42
48
28
12
24
43
83
26
67
13
65
39
57
32
35
69
55
5
36
66
40
30
23
37
15
68
58
22
60
44
20
7
80
47
78
8
34
96
52
56
81
82
88
91
9
76
14
46
41
21
72
10
90
17
11
92
86
45
64
89
16
27
85
33
4
38
62
3
29
63
95
53
70
2
77
74
6
51
18
94
87
50
79
84
54
75
25
93
71

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
11 0.28
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.09
19 0.63
2 -0.65
3 -0.57
39 0.15
40 0.15
41 0.15
42 0.15
43 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 19 anion
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000222D800000001

> <PUBCHEM_MMFF94_ENERGY>
36.1496

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 16128364992306638085
10299344 5 13695865927111015385
106641 1 18131911572248954752
11135609 127 10665529438947867318
11315181 36 8430316849789933215
11638347 137 18342178865058106931
13668630 136 17095243631523768003
13685833 64 18261111867803448548
13885169 127 18259983744111414237
14123256 10 8574713494692257735
14216079 64 18113616768199296707
14251764 18 18060420222710462069
14251764 46 18410575093253013514
14729087 3 14692577594488318849
15183329 4 13334733523111224085
15475509 35 17822834405065518882
155225 1 11959727179099855890
15690457 1 18409165528780469867
15706992 2 16128369429054847392
15716309 27 18413388757279611213
1754911 235 8358260329087946339
20281389 69 13183026198428741275
20735858 18 17918276450530261903
21150785 3 11963390747991255747
21267235 1 18342178835082772996
21315763 28 18411139148010393313
221357 26 11746933187897305606
22224240 67 15554727776972384445
246663 6 17167864162740913579
28498 318 18113053831816254671
29717793 49 14707208778238707534
33532 11 18187362108238392955
4325135 7 8358259241949504267
5758199 1 12823301196010728437
59682541 35 14261348073091366959
59682541 52 11963381913412768864
8209 1 11097852995709353037

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
28.41
1.31
0.85
53.59
0.09
0.01
10.98
8.22
-1.75
0
-0.55
-0.02
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.767

> <PUBCHEM_SHAPE_VOLUME>
223.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$