69778895
  -OEChem-04262419493D

 32 33  0     0  0  0  0  0  0999 V2000
   -0.0980    2.4340    0.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    0.5495    0.6762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    2.8863   -0.5489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    0.6192   -1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    0.5842   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642   -0.1646   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305   -0.0072   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -0.0057   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -0.7457   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223   -0.2932    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660   -1.0921   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    2.0355    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496   -1.4555   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -1.0028    1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -1.5840    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180   -1.6440   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436   -0.0137    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -1.1004    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    0.4925   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    1.7017   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -1.0589   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -0.6519   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    0.1515    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -1.5106   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061   -1.9069   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506   -1.1034    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200   -2.1363    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627   -2.4963   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778    0.4469    2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861   -1.5143    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    2.5594   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    3.8831   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  8  1  0  0  0  0
  2 17  2  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  3  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  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>
69778895

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
74
97
77
18
94
92
69
96
2
82
27
66
53
9
17
86
100
90
33
45
95
80
64
91
89
75
24
10
51
39
19
99
43
35
101
12
88
98
14
93
38
87
79
60
71
34
20
28
76
52
72
84
37
61
3
22
21
63
30
62
15
16
78
81
85
23
55
83
73
42
54
65
56
70
50
7
44
31
68
36
8
25
57
41
13
48
49
4
40
29
47
11
67
58
1
46
6
59
32
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 -0.15
12 0.62
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 -0.01
6 0.03
7 -0.29
8 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
6 2 8 11 16 17 18 rings
6 6 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0428BDCF00000005

> <PUBCHEM_MMFF94_ENERGY>
53.5142

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 144 16486416456121844346
11543360 7 15285361704063737894
11578080 2 17822837728606237348
11796584 16 17531240621863887683
121448 382 10954039090440734029
12363563 72 18334856104025140215
12553582 1 18409730642590378054
12596599 1 18342177786673286139
12633257 1 18341342162394920075
12644460 14 18339928241701496444
12670546 177 13912325680984578531
12707595 3 18259981578440022942
12714826 92 18114176385294850989
12824470 246 17750227028536679872
12892183 10 16917344835692210022
13103583 49 18130795516439128259
13533116 47 18195529418860843147
13544653 18 18260543403344049862
13583140 156 12894768338596894534
13675066 3 17203332186795914087
14178342 30 17846505811747470911
14252887 29 18343013389951400154
15163728 17 11815050239534778904
15188451 53 17774990328682390079
15209289 33 18335426763840880283
15239191 94 18040715878955367471
15342168 16 11023832803396499563
15375462 189 18333450928270487002
15422964 175 18270963432027831766
15885798 251 18412829062157194977
1813 80 18410579461598848284
18186145 218 12107793964763080638
18222031 100 18272364278344661407
19078846 21 18270975578184794885
193927 3 18187934957991145995
19862831 5 13406788917761847439
200 152 17168430346720403714
20028762 73 18200873006343375583
20281475 54 17676204637147576003
20291156 8 18411138013152278336
20559304 39 17845658182486814701
20645477 70 18263065773397240919
20671657 53 17967532371835518933
20871999 31 14851606570551304807
21065199 12 16917349225254385559
21756936 100 14187570915866256770
22393880 68 12035725440102189859
2255824 54 18263367056372743324
22950370 63 18340496581954873510
23382010 3 12468648230664663684
23402655 69 13551471419652341038
23503953 91 17988930002611114287
235170 7 14706925124991606147
23559900 14 16877936178873929437
312423 11 18335432295848291765
314173 85 18272647913937640030
3286 77 18334577983913662519
4028521 119 11891340841370060595
5104073 3 18129111177043455763
5902787 121 18408317791791963566
5924683 9 16486959740053410423
6786 2 17033905407936360620
7970288 3 18409167675579147290
9841814 1 18335699468546782032

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
9.69
2.16
1.4
3.17
1.62
-0.18
-7.03
-2.1
-0.88
0.01
-0.04
-0.21
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.705

> <PUBCHEM_SHAPE_VOLUME>
195.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$