69778892
  -OEChem-04262402413D

 32 33  0     0  0  0  0  0  0999 V2000
    0.9169   -2.6526   -0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331   -0.8268   -0.4582 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -1.1704   -1.6853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -0.9219    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -0.6441    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -0.1865    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057    0.3099    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.4869    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977    1.0785    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -1.5831   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346   -0.1771    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    1.3192   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319    1.7281    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091   -0.0088    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    1.4876   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    0.8237   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341   -0.1643   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672    1.1017   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -0.6545    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -1.9997    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    1.0007    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    1.5598    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070   -0.8291    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    1.8440   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421    2.7207    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579   -0.5258    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    2.1357   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6852    0.9548   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -0.6957   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3756    1.5891   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902   -0.2902   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -1.7413   -2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2 17  2  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69778892

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.62
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 -0.15
2 -0.62
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.8
30 0.15
31 0.37
32 0.37
4 0.28
5 -0.12
6 0.17
7 -0.18
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
6 2 6 9 13 17 18 rings
6 8 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0428BDCC00000001

> <PUBCHEM_MMFF94_ENERGY>
52.0379

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 144 16153696575356301989
12119455 92 18260543433298168086
121448 382 17703785955282312231
12251169 10 11674884372972613817
12633257 1 17240470404116686344
12788726 201 17682394003023604114
13103583 49 9006773267770105605
13544653 18 11023833863778609392
13583140 156 17095528426104010521
13705890 14 14692572126193272984
14251751 93 17131825486933334973
14251757 17 15698008443590078156
14252887 29 11746932062615646576
14787075 74 10735867379471455772
15163728 17 18116461226239261948
15209289 33 9583513231280909365
15239154 128 17167866395749647012
15375462 189 9799692601473306056
17349148 13 14692580931187368542
1813 80 8214144083637908218
18186145 218 17203613713217124698
19784866 170 13912313569255477024
19862831 5 17132397207109675945
200 152 12031797967741085756
20281475 54 10664098947932375425
20681677 274 7852698293755886373
21033648 29 16009016307282001757
21069387 34 14476699519618288516
21524375 3 18408318899814580099
22393880 68 17346586457504675965
22950370 63 8574715719358742600
231179 274 17749387044412899192
23402539 116 17775286054154593872
23557571 272 17968107455730876171
23559900 14 18336266722089719370
23622692 88 11674876680881358667
4325135 7 18334295392804695479
474 4 18260829263545627883
4921388 177 16559032722905892221
4990 188 16702302347431718664
5104073 3 17095522958996362376
5902787 121 8430310234100289896
633830 44 18113901541726714818
69090 78 16128654188922007110
81539 233 18408886196354279490
8272917 22 17968090872530005978
83771 10 10879992462793395547

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
9.59
1.81
1.32
0.37
0.45
-0.13
-4.73
-1.36
0.04
-0.34
0.16
0.07
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.831

> <PUBCHEM_SHAPE_VOLUME>
195.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$