69121715
  -OEChem-04192416273D

 39 40  0     1  0  0  0  0  0999 V2000
    4.0398   -1.2604    0.0204 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    0.8774   -0.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    2.5203    1.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    3.7570    0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -0.1320   -0.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322    0.6447    0.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657   -0.4150    0.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882   -2.1128    1.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -3.9077    0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832   -2.0658   -1.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -0.2166   -0.1704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    1.8572   -1.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   -1.6221    0.6191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    1.0720   -0.3469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5816    1.7393    1.0009 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6583    2.5605    0.7140 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4224    1.6482   -0.2375 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3450    0.6721    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186   -0.3203    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518   -1.3545   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    1.4333   -2.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -2.5887   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -2.7861    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429    0.9793    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.8433    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    2.2076   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911    1.2195    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    0.0179    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    2.8424   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    2.9726    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    4.2218   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -1.2514   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695    0.3808   -2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    1.6262   -3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157    2.0127   -3.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1136   -1.7217    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307   -3.4545   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602   -0.8637    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946   -2.9095    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 23  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 29  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69121715

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.51
10 -0.7
11 -0.47
12 -0.9
13 -0.49
14 0.85
15 0.28
16 0.28
17 0.28
18 0.28
19 0.69
2 -0.56
20 -0.04
21 0.27
22 -0.14
23 0.62
29 0.36
3 -0.68
30 0.4
31 0.4
32 0.15
36 0.37
37 0.15
38 0.5
39 0.5
4 -0.68
5 -0.55
6 -0.57
7 -0.77
8 -0.77
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 12 cation
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 10 anion
5 2 14 15 16 17 rings
6 11 13 19 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
041EB6B300000001

> <PUBCHEM_MMFF94_ENERGY>
30.4482

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.265

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18115576166613772708
12173636 292 17979072678804309396
12506688 2 18339076115899985186
12553582 1 18340209686687269630
12633257 1 18200049403223542867
12714826 92 18186517679107771436
13027679 85 18412819175110928533
13140716 1 18342741870181237683
13533116 47 17836931475200025987
14081887 123 18268689681168968818
14178342 30 18126275578803961416
14787075 74 18189899902119854304
14863182 85 16894556654342839887
15422964 175 18270675493230757376
16945 1 17193191661968425249
1813 80 17676770988662296525
20291156 8 18410014372757280378
20600515 1 18201734932779194320
20775530 9 18191869139476288274
21421861 104 17908437083850067251
22445834 79 17694226968772987531
23559900 14 18197210575690758145
238078 22 18339092535876384494
58807428 26 17767424386870051937
7097593 13 18126572446916443699

> <PUBCHEM_SHAPE_MULTIPOLES>
409.41
6.83
4.17
1.4
8.28
0.65
0.69
6.46
-1.01
-1.86
-0.39
-0.48
-0.72
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.244

> <PUBCHEM_SHAPE_VOLUME>
235.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$