61090
  -OEChem-10091907323D

 35 36  0     0  0  0  0  0  0999 V2000
    4.3399    3.0773    0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368    3.0781    0.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    0.7607    0.2414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    0.7617    0.2411 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.3358    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510   -1.5228    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -1.5099    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -1.1597   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -1.1593   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -0.3995   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038   -0.3989   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -1.1259    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -1.1261    1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -0.0026    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883   -0.0021    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048   -0.3657    1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034   -0.3656    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142   -0.0229   -2.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -0.0214   -2.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512    1.9198    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486    1.9207    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -3.0269   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -3.0014    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -1.4697   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -1.4708   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -1.4028    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -1.4051    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -0.0647    2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504   -0.0646    2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    1.0459   -2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -0.2593   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -0.5716   -3.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733    1.0474   -2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534   -0.5698   -3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810   -0.2578   -2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 14  1  0  0  0  0
  3 20  2  0  0  0  0
  4 15  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  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  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61090

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.49
10 -0.14
11 -0.14
12 -0.15
13 -0.15
14 0.18
15 0.18
16 -0.15
17 -0.15
18 0.14
19 0.14
2 -0.49
20 0.79
21 0.79
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.48
4 -0.48
5 0.29
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 6 8 10 12 14 16 rings
6 7 9 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0000EEA200000004

> <PUBCHEM_MMFF94_ENERGY>
56.8336

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 9007064590811621448
10498660 4 17917710180124009137
10928967 22 10881672508034701872
10968037 57 9655573020199813781
11089746 13 18408598167621231578
12173636 292 18339641140829551887
12633257 1 15719398364361157202
12892183 10 15285631050037006395
13103583 49 12324509896951929996
13675066 3 17458338680690373322
13965767 371 17967809410369449638
1420 369 9007059062771668088
14251764 38 18193277614151018332
14341114 328 16588036730896337323
14848178 5 8646190516589499425
15163728 17 18194977446711461724
15342168 16 18410009897606852271
17959699 21 18343582940810613200
193927 3 11311787210508362918
21065199 12 15140678051322897791
21713013 43 15122933127820189919
21864079 5 18411982446783212137
22393880 68 14764355950694863930
23227448 37 18271246118364342645
23503953 91 16370727062391656834
23503958 8 10665218246353125990
23559900 14 16702021924917766038
27216 239 18188775071079951395
2838139 119 18128250293778039672
312425 83 17846503629645459580
316301 35 8718553783518643748
3472631 163 18343017779297200677
4028521 119 17918275320663836075
4280585 95 14042413197277600156
44062 13 11240001123133987617
463206 1 11095878263883051157
474 4 18341892999923141435
5104073 3 17822006506035677962
57724786 102 18260829276572960872
633830 44 18341330011352152231
7808743 9 18340203093653734744
7970288 3 9439410133358896904
960060 61 13182723837057712531

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
10.99
2.48
1.76
0.03
1.98
-0.76
8.8
-0.42
0
0.54
0
-0.32
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.318

> <PUBCHEM_SHAPE_VOLUME>
223

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$