129074
  -OEChem-10101916063D

 53 53  0     0  0  0  0  0  0999 V2000
    3.8615    0.5963    2.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    3.5094   -0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    2.4484    0.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493    0.3043   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    0.2241    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    0.6122    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -0.1242   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    0.7843   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8043   -0.2406    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    1.0305   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1062   -0.5629   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094    1.1235   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3180   -0.6598    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    1.2962   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6024   -1.0495    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095    0.0707    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562   -0.7810   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -0.2240    1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818   -1.9274   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140   -1.3703    1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607   -2.2220    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598   -2.8381   -1.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    1.0797   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -0.6440   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495    1.1828    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -0.5355    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279    1.5284    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -0.1930    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5053   -1.0717   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8449    0.6480   -1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    1.6187   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -0.1170   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5966   -1.0243    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9204    0.7006    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    1.9527    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733    0.2196    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2982    0.2076   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9893   -1.5122   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    1.9454   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.2077   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4681    0.3033    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1153   -1.3988    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8579   -0.3149   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5008   -2.0284   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4329   -1.1020    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471   -0.5511   -2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384   -1.6124    2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234   -3.1130    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849   -3.5721   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -2.2764   -2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5657   -3.3735   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478    0.2302    3.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752    4.2713   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 52  1  0  0  0  0
  2  3  1  0  0  0  0
  2 53  1  0  0  0  0
  3 14  2  3  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129074

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
12 0.06
14 0.3
16 0.09
17 -0.15
18 0.08
19 -0.14
2 -0.34
20 -0.15
21 -0.15
22 0.14
3 -0.51
46 0.15
47 0.15
48 0.15
52 0.45
53 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 15 hydrophobe
1 2 anion
1 3 acceptor
6 16 17 18 19 20 21 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0001F83200000001

> <PUBCHEM_MMFF94_ENERGY>
34.5959

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15339116858148268331
10316853 100 18186520994701991034
10638233 991 11386363725835805943
10666366 153 17968091998470502327
11135609 127 14129353922469456446
11211813 74 8935001461014691807
11638347 137 17703793605172915431
11719270 70 18060423512988026111
125118 31 12679191505361434955
12539765 74 8069763901335147257
13533116 47 18411701006124321072
13617811 41 15357695292731476391
13692115 27 18264208015939890508
14202775 3 18114468977151300147
14216079 64 18186238420919819295
14347424 109 18412543232236971401
15183329 4 15864070945319944701
1754908 1 16486977332782981007
1818759 1 16370734747480554595
20165401 70 18271806800676227079
20397935 70 18343301453202117198
20578428 11 18114189687499923268
20812841 46 10375876243457359828
21150785 3 13118004405488774943
21344244 78 18130779049978010576
21360442 33 11531300235654390793
21360443 126 13262402181043717865
21362267 313 17560532716647219235
21792934 111 17060060307797547905
22224240 67 14261353553664822493
33532 11 18187364342459955299
445580 126 9727630575403708030
465052 167 18335984190603197294
59520757 100 17700706051794659177
59682541 52 13840263663209067450
6438161 24 17603861200177642987
960060 61 16298391228067406942

> <PUBCHEM_SHAPE_MULTIPOLES>
436.03
28.2
2.48
1.43
90.84
0.7
-0.45
-18.27
-3.36
-6.16
0.64
-2.75
-0.45
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.213

> <PUBCHEM_SHAPE_VOLUME>
262.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$