68655209
  -OEChem-05042400573D

 34 35  0     1  0  0  0  0  0999 V2000
   -3.7849   -1.4047    0.0422 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    0.9628    1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    3.8556    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    2.8720   -1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -0.2257    0.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    0.9941    0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685   -2.1325   -1.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729   -0.5961   -0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645   -2.3121    1.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178    0.0327    0.2702 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -1.0792    0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546   -1.2262    0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980   -3.5306   -0.3873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    2.6987   -0.4375 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5721    1.9803   -0.8005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4026    1.6818    0.4596 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9067    1.2591    0.4938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2456    0.6746   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   -0.0233    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -2.1887   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   -2.2929   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    3.0166   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841    1.2740   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085    2.1544    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    1.9005    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    0.1026   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    1.1930   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    4.2609    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    2.3502   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282   -3.1190   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -2.9369   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -1.0863   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -3.6737   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -4.3429   -0.5711 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  9  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  2  0  0  0  0
 12 19  1  0  0  0  0
 12 21  2  0  0  0  0
 13 21  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68655209

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.51
10 -0.3
11 -0.51
12 -0.66
13 -0.85
14 0.28
15 0.28
16 0.28
17 0.58
18 0.28
19 0.84
2 -0.56
20 0.39
21 0.5
28 0.4
29 0.4
3 -0.68
30 0.06
31 0.5
32 0.5
33 0.4
34 0.4
4 -0.68
5 -0.55
6 -0.57
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 11 acceptor
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 9 anion
5 2 14 15 16 17 rings
6 10 11 12 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0417986900000001

> <PUBCHEM_MMFF94_ENERGY>
19.9071

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.225

> <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 18336259046903669613
12035759 4 18192171458377166756
12506688 2 18341892987111975585
12553582 1 18337967747944208243
13004483 165 18267009579766722003
13140716 1 18268149755796749242
13533116 47 18194690491747449675
13544653 18 18413669114952947067
138480 1 14591522158487616133
14251705 54 18409450305906484195
14790565 3 17834113426396694132
14863182 85 18192999442082844196
15352361 1 18410572868856086763
15422964 175 18410287012664178405
17134986 127 10556867423024151325
17357779 13 18337936923069381327
19141452 34 18124600782166107129
19591789 44 17184199876839327402
20291156 8 18412263926165848167
20645477 70 18117830230502170615
21452121 199 18336537283073995753
21665056 4 17545038204307172457
221490 88 18261960772737995699
23557571 272 18263626395193603016
23559900 14 18267856182429915592
2871803 45 18336822000793290491
46194498 28 17749943475302246317
6443956 14 18409726287878616109
81228 2 18189619341132843297
8809292 202 17978514126749615298
9709674 26 18125715682487183020

> <PUBCHEM_SHAPE_MULTIPOLES>
369.14
7.35
4.19
0.92
3.86
0.95
0.04
-7.28
0
-0.83
0.58
0.37
0.11
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.899

> <PUBCHEM_SHAPE_VOLUME>
215.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$