119025812
  -OEChem-09192619073D

 52 53  0     1  0  0  0  0  0999 V2000
    1.3929   -5.0368    0.6431 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801   -0.0043    1.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    2.2765    0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -0.8218    1.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    0.2717   -1.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8665    0.4555   -0.5357 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    0.1533   -1.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726    0.0237   -1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968    0.5338   -0.3700 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9292   -0.6588   -1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -1.7716   -1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    1.3032   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380    1.9040    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -2.5727   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    1.1481   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949    1.3475    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659    0.7855   -2.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -1.4844   -1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036   -3.6721    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    1.7507   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -0.1757    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    3.0140    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    2.8563    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    3.4789    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -4.4626    1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -0.6418    2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1411    0.2174   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    1.5941   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -0.0850   -2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -1.0937   -2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529   -1.3356   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -2.4445   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782   -1.9132    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -3.0155   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -0.3098   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    0.5817   -3.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    1.8655   -2.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023    0.4968   -3.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -1.7655   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751   -2.0567   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -1.8011   -2.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -4.3554   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742   -3.2350    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8174    1.2710   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    3.5124    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    3.2373    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    4.3367    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -3.8213    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -5.2602    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6562   -0.4232    2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544   -1.7256    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -0.2466    3.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 21  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 15  1  0  0  0  0
 13 22  2  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 25  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119025812

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 0.26
12 -0.15
15 0.2
16 0.72
2 -0.43
20 -0.15
21 0.66
22 -0.15
23 -0.15
24 -0.15
25 0.34
26 0.28
3 -0.57
35 0.37
4 -0.57
44 0.15
45 0.15
46 0.15
47 0.15
5 0.31
6 -0.73
7 -0.71
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 acceptor
3 8 17 18 hydrophobe
5 5 7 12 13 15 rings
6 12 13 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0718309400000001

> <PUBCHEM_MMFF94_ENERGY>
37.9848

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 16973600476840144960
10090160 65 18199462349903853764
114674 6 18337686281731668250
11991303 11 17900262211309473812
12107183 9 17343812316832688633
12549972 3 18116141187089199909
12553582 1 18058174933613653991
12788726 201 17476090021005629214
13140716 1 17913768598743493072
13533116 47 18339376201318130075
14251757 17 17096660798474450435
14910302 57 17603590712370950799
15475509 35 18189919589991873203
16728300 4 16530340631333929745
18681886 176 16056597728740257724
20511986 3 17346317128811861225
20775530 9 17685495351884840594
21033650 10 15864639349222988637
21315759 227 17968949565188968843
21421861 104 18201729431099953944
21796203 349 18125181367250458386
22182313 1 17894344480445324927
235170 7 17240776072391221239
23557571 272 17676757734889710885
23559900 14 18113903740739440700
25147074 1 17131832101399566733
463206 1 18192711150598058515
469060 322 17826511364816901127
5104073 3 17417532539396421104
613672 6 17904468619862979138
633830 44 17487348280902779396

> <PUBCHEM_SHAPE_MULTIPOLES>
495.24
10.37
5.11
2.11
11.65
6.33
-0.49
0.37
1.37
-9.16
3.03
2.89
0.4
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1020.873

> <PUBCHEM_SHAPE_VOLUME>
286

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$