69972565
  -OEChem-04242410543D

 61 64  0     0  0  0  0  0  0999 V2000
    4.2217    2.6799    1.6994 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -2.6705   -2.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -2.0940    0.8575 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544    0.3354    0.2278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -3.4860   -0.1704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4230    1.7462   -0.8365 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -0.8041    1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -2.0497    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    0.3305    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603   -0.9559   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -3.1771    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -3.5920    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660    1.5211   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -4.0716   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -4.5335   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    2.6846    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086    1.5384   -1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    3.8654    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    2.7193   -1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2869    3.8828   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495   -2.6271   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -1.5800   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -1.7977    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.3791   -1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073    0.3865   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788   -0.8144    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037    0.6040   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5746    1.4063    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5988    1.9697    1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5555    2.9446    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3391    2.6971   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4461    3.3208    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955   -0.5850    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637   -0.8141    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596   -3.0085    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -1.8761    1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    1.2730    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    0.2053   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138   -1.2243   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1528   -0.9075   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -2.9135    2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499   -4.0674    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -2.7688    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -4.4079    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -4.9026   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -3.2652   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -4.9063   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -5.3538    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208    0.6557   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367   -3.3557    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412    4.7712    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9941    2.7342   -2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7614    4.8024   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797   -2.7301    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -0.1886   -2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2828   -1.0084    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077    1.5356   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990    1.6773    2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6064    3.4111    2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0098    2.9549   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1999    4.0787    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 21  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 50  1  0  0  0  0
  6 28  1  0  0  0  0
  6 31  2  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  2  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  2  0  0  0  0
 24 55  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69972565

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
20
49
107
59
115
93
65
83
78
57
103
140
63
25
55
45
96
70
147
15
62
132
135
91
122
88
24
43
94
42
139
39
104
98
32
29
33
146
68
14
136
108
137
144
84
118
101
28
87
99
86
74
34
127
9
134
61
143
85
46
69
16
38
66
111
142
47
79
54
73
112
31
141
128
105
41
64
35
76
2
102
138
51
18
126
90
149
72
130
27
110
129
121
119
5
116
60
30
92
23
133
26
82
125
48
109
89
10
145
3
124
95
81
100
8
106
80
120
44
67
19
56
113
53
97
131
12
75
148
21
123
13
11
52
37
117
17
77
114
7
22
58
71
6
36
50
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.19
10 0.37
11 0.27
13 0.1
15 0.3
16 0.19
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.54
22 0.09
23 -0.15
24 -0.15
26 -0.15
27 -0.15
28 0.31
29 -0.15
3 -0.81
30 -0.15
31 0.16
32 -0.15
4 -0.84
49 0.15
5 -0.73
50 0.37
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.62
60 0.15
61 0.15
7 0.27
8 0.27
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 cation
1 4 cation
1 5 donor
1 6 acceptor
6 13 16 17 18 19 20 rings
6 22 23 24 25 26 27 rings
6 3 4 7 8 9 10 rings
6 6 28 29 30 31 32 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>
2

> <PUBCHEM_CONFORMER_ID>
042BB25500000001

> <PUBCHEM_MMFF94_ENERGY>
89.9713

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10556698 54 17773578606584713808
10864689 126 18341334465850734832
11374522 174 18335151885765391373
11479125 193 18335139786810597457
11505856 67 18269828890974610327
11828042 38 10662658579681118173
11828042 53 17975704106534176740
1200032 147 18186241740882053832
12013929 29 18118972636322682892
12104220 4 18261405472232255188
12166972 35 11167936974506500099
12655364 74 16742306115409443420
13828863 39 18334576862811699535
13885169 86 18410292493248117971
13944108 23 18268712697508090026
14026016 13 18341337755811261473
14114211 80 18412827988605723519
14251764 75 18409730659801583723
15001296 14 18409165472180712043
15145343 54 18334297587205826519
15274700 21 18122072159226557923
15406563 185 17275101700250743505
155225 6 18410014312648804593
16096371 109 18044089047823417651
16728433 281 17900830654679872644
18339144 43 17269220279969603057
20691028 202 18411414033610232760
21133410 62 18338811094906102201
21223535 225 18128252479715692764
21458453 9 17749399169649090203
22122407 14 18338804395057936939
23569914 152 9150057027972170915
3178227 256 18114457843856914858
394071 54 18190181183490909367
397830 11 18190193295984720691
4258327 124 18342735184088282639
437795 171 18187917335925493237
44280116 191 18339932511036808056
4760202 70 18343011200467613135
5047190 36 17895764009654544492
5364581 5 18335989658776806833
57527585 21 18055331772802356951
57724786 102 18339357453380220383
5951187 136 18271814475771624902
6058803 2 18266152059239861306
7288768 16 17749945703979602026

> <PUBCHEM_SHAPE_MULTIPOLES>
625.48
21.54
6.75
1.69
12.37
2.27
-0.15
-33.12
0.26
-3.88
0.42
-0.05
0.05
-4.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1337.313

> <PUBCHEM_SHAPE_VOLUME>
346.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$