73214
  -OEChem-05092413503D

 51 53  0     1  0  0  0  0  0999 V2000
    1.5827   -2.1971    0.7823 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8267   -1.2400   -0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9132   -0.5450   -0.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464   -2.5544    0.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1376    1.1670    0.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9820    1.9968   -0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    0.0538   -0.2289 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758    0.2806   -0.0531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251   -0.4469   -0.4282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7739    0.5622    0.9333 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -1.1285   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    1.3687   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341   -0.7530   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877    1.2622    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -0.0717   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9584    0.1230   -0.6355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5688    0.5080   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -0.3211   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    0.9593    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.2142    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    0.9409   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    0.2806    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -1.3371    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894    0.8178   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984   -1.5074    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7476    1.3794    0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9359    1.1160    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1837    0.5000    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690   -1.5736    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216   -1.8799   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    1.7837   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    2.0649    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488   -0.3525   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725   -1.6414   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    0.9411    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    2.2461    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691    0.1664   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    1.5437   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602    0.3584   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8139    0.8296    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687    2.0216    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    1.8355   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499   -2.2445    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    1.6280   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5494    2.3631    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3541    1.3206    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8542   -0.1773    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4845    1.3293    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0997    0.4092    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3333   -0.4907    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0457    1.1317    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  2  0  0  0  0
  4 25  2  0  0  0  0
  5 26  1  0  0  0  0
  5 48  1  0  0  0  0
  6 27  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
 10 19  1  0  0  0  0
 10 27  1  0  0  0  0
 10 47  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73214

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
101
55
38
51
94
57
8
54
90
40
80
36
53
29
104
105
52
78
23
92
22
74
88
19
65
97
6
86
31
35
27
84
70
89
37
42
67
44
73
4
59
93
3
96
81
72
85
71
21
14
100
95
49
28
76
69
41
32
56
50
47
98
64
60
10
45
2
99
5
39
103
7
46
68
77
63
24
87
106
25
83
43
79
34
66
33
9
61
82
48
17
102
75
62
13
18
58
16
20
12
30
26
11
91
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.19
10 -0.73
11 0.37
12 0.37
13 0.3
14 0.3
15 0.1
16 0.28
17 0.3
18 0.12
19 0.3
2 -0.43
20 0.19
21 -0.15
22 0.57
23 -0.15
24 -0.15
25 0.78
26 0.34
27 0.57
28 0.06
3 -0.57
4 -0.57
42 0.15
43 0.15
44 0.15
47 0.37
48 0.4
5 -0.68
6 -0.57
7 -0.84
8 -0.66
9 -0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 cation
5 2 9 16 17 25 rings
6 15 18 20 21 23 24 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00011DFE00000001

> <PUBCHEM_MMFF94_ENERGY>
76.5471

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.763

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113899347383412129
10299344 5 13695871423951950417
106641 1 17676209082613021673
11135926 11 17967523571659006631
11181472 205 16486706757166528272
11315181 36 17346882269330004323
12166972 35 10737290142891288414
12838862 33 18187916275584710381
13668630 136 12685085973890800040
14251764 18 18334574646777009455
14251764 46 18343022186191855477
14344974 52 17203319045018973025
15131766 46 15839269394813949496
15183329 4 14764349331654492643
15247644 1 14707212128376990617
15461852 350 15626216940689443709
15510794 2 18060144240786290798
155225 1 17846782880741993625
15716309 27 13767931230208947385
17093844 174 18341612646407635707
1818759 1 8862939498504257413
18335252 98 11818990777803789816
2026 5 11458687397187694320
21033648 29 18201426038730694914
21095086 128 12829485948373844128
21150785 3 12391511979596530673
21792961 116 14851872661055388319
22224240 67 18113338613448473291
23559900 14 18339636845671955464
23576562 1 14763763352345263745
246663 6 12829488142653732888
24771293 8 18263358248038839484
3178227 256 17603305960123190240
335352 9 18334859428561878007
3633792 109 16845301509946960118
4073 2 18261959651815185842
4093350 32 17989208105458606630
4340502 62 15647053755234540882
5104073 3 17896602975691343705
5385378 56 18114461167212367378
54039377 194 8718819895703246513
5758199 1 18408040706119108514
59682541 35 18040720277133734761
636775 72 18343863320603007241
636775 8 11239990188427515437

> <PUBCHEM_SHAPE_MULTIPOLES>
519.68
27.04
1.79
0.95
2.46
0.54
-0.01
-13.37
7.42
0.62
0.29
0.18
-0.13
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1094.282

> <PUBCHEM_SHAPE_VOLUME>
291.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$