60445269
  -OEChem-05052411563D

 52 54  0     0  0  0  0  0  0999 V2000
    2.1913    1.0883   -1.4643 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0514    0.8067    1.7790 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062   -1.1659    2.3093 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3577   -0.8747    0.4349 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019    3.3958   -1.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890   -2.6093   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -2.3578   -0.5025 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6619   -2.0631   -2.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    1.3116   -0.5792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -0.4785   -0.2181 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -1.7571   -1.2045 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4235    1.6572   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -0.0407   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    0.9810   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -0.9955   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    2.2583   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -1.3839    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    1.8214   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7365   -0.8436    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9348   -0.0201    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8074   -1.1555   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    0.6316   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2040    0.4911    1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0766   -0.6445   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2749    0.1788    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826   -0.6879   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    1.6482   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1469    0.0257    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898   -0.9908    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6318    0.7257    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6970    1.3452    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4374   -0.2976    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    2.7435   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637    1.3305   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459   -0.4544   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529    0.0553    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    1.3430    0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979    1.2345   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -1.1408   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889   -1.9772   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    1.1395    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    2.7164    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1178    0.2157    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6649   -1.7938   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3466    1.1289    2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9025   -0.8929   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    2.6864   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468   -2.0180    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7601    1.6938    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4156    0.0459    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7822    0.8583    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729    2.1516    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
60445269

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.33
10 -0.66
11 0.91
12 0.3
13 0.3
14 0.3
15 0.3
16 0.57
17 0.54
18 0.29
19 0.09
2 -0.34
20 -0.15
21 -0.15
22 0.1
23 -0.15
24 -0.15
25 -0.14
26 0.13
27 -0.15
28 -0.14
29 -0.15
3 -0.34
30 0.14
31 -0.15
32 1.16
4 -0.34
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.57
52 0.15
6 -0.57
7 -0.52
8 -0.52
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
6 19 20 21 23 24 25 rings
6 22 26 27 28 29 31 rings
6 9 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
3

> <PUBCHEM_CONFORMER_ID>
039A525500000001

> <PUBCHEM_MMFF94_ENERGY>
88.5043

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.68

> <PUBCHEM_SHAPE_FINGERPRINT>
10429389 143 14979963545636123881
11297750 10 17967802869193352844
11973863 73 17458901536038606449
12047536 79 16629413432229907621
12144603 126 18260556666435727508
12166972 35 16588023520288942596
13383668 254 16987976385109559456
13668630 136 14851604384054086266
13782708 43 16734408190690749363
14150023 79 9223241744912637624
14251764 18 18130791178922890637
14347424 109 18341331196900730696
15183329 4 18339656606969413517
1754911 235 8862947161237279107
17852330 53 17702104660560043370
19315958 150 17561089102551202207
20105231 36 12757154585127017249
21150785 3 10519988162324449185
21304304 249 18187080655585714598
21344244 246 14057267663635347952
21403212 168 18412829075991487255
21781051 124 15647348454273170457
21792934 111 18410291402537986429
21792961 116 17022892446828406685
23576562 1 8934415442226830656
24771293 8 18202003231302208135
3383291 50 18186523211305691755
3986486 107 10809615971048695698
4093350 32 17275112695403703983
4258327 124 13038897884779932777
439807 62 17676488341217705080
4516262 110 13470688140318220252
5104073 3 18199750237434782480
5470011 282 16008751321011397822
59682541 52 12179843880143275248
6126387 218 18341891875580856049
6176135 31 18342175587666062782
99344 41 18202566185651297775

> <PUBCHEM_SHAPE_MULTIPOLES>
602.15
28.42
2.36
1.5
13.39
0.49
-0.22
-6.03
-15.72
-0.99
0.89
-1.53
-0.2
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1270.982

> <PUBCHEM_SHAPE_VOLUME>
342.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$