64377
  -OEChem-10131908473D

 48 50  0     0  0  0  0  0  0999 V2000
    0.3613    1.1962   -0.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    0.1987    0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -0.8441    0.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115   -0.0272    0.2303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -0.4269    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    0.5248   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211   -1.1715    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813    1.1633    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    0.0777   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -1.6141    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    0.7148    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580   -0.6662   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213    1.6559   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -0.0315    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    0.0111    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -0.6930    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -0.4382    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034    0.5763    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5750    0.9603    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047   -1.1664   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075    0.8807   -2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845   -2.0182    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    1.9720    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438   -0.7163   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201    0.9216   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -1.9999    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452   -2.4449   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    1.5865    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    0.3798    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -1.4749   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7058   -0.3658   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    2.5183   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0579    1.9973   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   -0.3834    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7555    0.2799    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -1.8098    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -1.0862    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299   -1.5241   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552   -0.8248    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -1.2763   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    0.9944   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604    1.4181    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    1.3526   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5553    0.5203    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4524    1.8018    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021   -2.0296   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -1.5188   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893   -0.9157   -1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64377

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
15 0.57
16 0.34
17 0.28
18 0.27
19 0.27
2 -0.56
20 0.27
3 -0.73
36 0.37
4 -0.81
5 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
6 5 6 7 9 10 12 rings
6 5 6 8 9 11 13 rings
6 5 7 8 10 11 14 rings
6 6 7 8 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000FB7900000001

> <PUBCHEM_MMFF94_ENERGY>
47.4343

> <PUBCHEM_FEATURE_SELFOVERLAP>
53.122

> <PUBCHEM_SHAPE_FINGERPRINT>
10638233 991 17917149511537427888
11315181 36 18411418440215055945
12091667 2 16877661271044664626
12166972 35 18409169952291213000
12236239 1 17917713496318750818
12516196 113 18273213110723751896
13024252 1 13118002189681159015
13288520 33 18409729586687552663
13533116 47 17346602933811886278
13631057 29 18262235654966963163
14933364 13 18412548717490119248
15183329 4 18336263462662663474
15716309 27 17561366179908298958
15788980 27 17167581596515546582
16945 1 15285628933736181847
17093844 174 18040710368296100868
17844677 252 18113340812667193684
18927931 339 16702023088753143285
19489759 90 17418373584271433640
20281389 69 18113615695106254016
21150785 3 18272363209272246974
21267235 1 18335144228181054363
220451 1 16200154296663928278
23081809 10 17846779594748626618
23198884 109 18342174457751507810
23402539 116 16272208582870078512
23536379 177 17632298960935090074
23559900 14 18272361014359504952
300161 21 17603578626179908362
531348 171 17489024842744714118
542803 24 18201719557349565010

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
17.41
1.36
1.14
40.73
0.03
-0.17
0.71
-0.85
-0.72
0.02
-1.59
0.08
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.751

> <PUBCHEM_SHAPE_VOLUME>
217.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$