82500
  -OEChem-09222600533D

 35 36  0     0  0  0  0  0  0999 V2000
    0.1597   -1.8953   -1.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -0.7451    0.3929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -0.8215   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -0.8950    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    0.3524   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273    0.4324    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232    1.6777   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945    1.5829    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427   -1.2967    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -1.0660    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -0.2780    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -0.9473   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    1.1064    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -0.2174   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    1.8362    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742    1.1742   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -1.7487   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -1.6823    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5563   -1.1724   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801    0.1493   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    0.4481   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    0.6526    1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9860    0.3491    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    2.4651   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    1.9733   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571    1.4394   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561    2.5263    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -0.2099    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -2.0532    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160   -0.5730    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -2.0307   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.6309    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   -0.7327   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847    2.9200    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233    1.7426   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  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 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82500

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
48
32
21
49
30
53
5
10
17
55
54
8
42
39
43
24
52
13
4
45
11
23
20
31
18
29
7
51
12
50
19
14
3
46
22
25
27
35
38
6
1
36
16
15
37
44
47
28
26
40
41
33
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.2
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.73
28 0.37
3 0.3
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
6 11 12 13 14 15 16 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001424400000002

> <PUBCHEM_MMFF94_ENERGY>
23.0395

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17458346368354396177
10447042 23 8430307996433118857
10498660 4 18187632605357764421
11137873 295 11167939190989179925
11615756 256 18408606967450279285
11715629 250 18338786931420067880
12346177 29 11095894752251638827
12596602 18 15140971685320452876
13081056 2 18409168830792428688
13544653 18 9007059075793700406
13897977 13 18333731317132142205
14252887 29 13623530130455359274
14289901 80 15647048244295484537
15196674 1 18409448089592667656
15239154 128 18407761438834663616
15375358 24 9943812174726478512
15775835 57 18409729568853614200
17834072 14 10015864275548753052
17834072 32 18337670811317671781
18186145 218 17203322346967816826
19862831 5 16200430256285504115
200 152 7925629986278168681
201361 129 17967807194155918618
20279233 1 10159700209056215633
20626108 58 11743828132520924774
20645477 56 18128815438010654832
20645477 70 17774735199061225926
21250096 35 8358260332412072989
21501925 9 9367343739006195818
21652331 79 18333731316836846973
21864079 5 18410001131051359769
221357 26 18341892999928559028
22485316 2 9223234039576836251
22646028 28 9151170961002827945
22854114 59 17022619784085474011
231179 274 18335701611503237226
23402539 116 16630529522905693368
23402655 69 18202004339388017360
23403322 49 10015862081131818085
23557571 272 18334866047512987283
25 1 18408321095001908186
251288 83 11602821294213976032
2637199 183 18409453578919340706
27216 239 18260268534438581601
4921388 177 14907890618069206797
5281201 14 18413113853143986102
5283173 99 10303268871461417675
633830 44 18408601444301626350
6430166 295 18412259532603877242
6442390 28 17676215696989440474
76465 3 12031521943167752668
81228 2 17479432978198480547
9882013 296 14634870846620204200

> <PUBCHEM_SHAPE_MULTIPOLES>
318.42
9.57
1.89
1.08
0.93
0.35
-0.08
3.59
0.1
-0.01
-0.13
-0.52
-0.04
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.39

> <PUBCHEM_SHAPE_VOLUME>
181

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$