69804191
  -OEChem-04242423323D

 57 60  0     0  0  0  0  0  0999 V2000
    1.5657   -4.6482   -0.3696 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    2.0365   -1.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    1.0267    0.4401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633    1.3197    0.4365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4555    0.0048    1.1029 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559    0.9257    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4122    2.2122    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398   -0.2741    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784    2.4631   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942   -0.0161    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    1.2296   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -1.2344   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    1.4815   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172   -2.0677    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -1.5544   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    1.1008    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -3.2207    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -2.7074   -1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -3.5406   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    1.6847   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    0.5900    1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549    1.2468    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105    1.9043   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    1.7576   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    0.6629    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9060    1.9041   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4749    0.5168   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9792   -0.1514   -1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4972   -1.4274   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674   -1.2375    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4951   -1.9880    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0173    0.7661    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660    1.0133   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0842    3.0611    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504    2.1442    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967   -0.5411    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319   -1.1269   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370    3.2451    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    2.8522   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -1.8323    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612   -0.9260   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    0.6052    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -3.8686    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -2.9581   -2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    2.1000   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    0.1317    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367    1.3537   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039    2.9457   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087    2.2179   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    0.2607    2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451    0.9538    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0911    2.4730    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4495    2.4287   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9747    0.2939   -2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9014   -1.9841   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9419   -1.6295    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8935   -2.9810    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 42  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 51  1  0  0  0  0
  5 27  1  0  0  0  0
  5 30  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69804191

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.19
10 -0.17
11 -0.12
12 0.03
13 0.62
14 -0.15
15 -0.15
16 0.12
17 -0.15
18 -0.15
19 0.19
2 -0.57
20 -0.15
21 -0.15
22 0.1
23 0.37
24 -0.15
25 -0.15
26 0.14
27 0.17
28 -0.15
29 -0.15
3 -0.55
30 0.16
31 -0.15
4 -0.87
40 0.15
41 0.15
42 0.37
43 0.15
44 0.15
45 0.15
46 0.15
49 0.15
5 -0.62
50 0.15
51 0.4
54 0.15
55 0.15
56 0.15
57 0.15
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 acceptor
6 12 14 15 17 18 19 rings
6 16 20 21 22 24 25 rings
6 5 27 28 29 30 31 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0429209F00000001

> <PUBCHEM_MMFF94_ENERGY>
90.6189

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10763959 59 9367340436012847383
11421498 54 17417816068258913264
11719270 70 18410854365576146240
11828532 37 15792027713331310537
11963148 33 18335975445976617987
11991303 11 13623825959687989017
12202916 173 17967249819417915072
1361 2 18408604755546974282
1361 4 18413107256349026151
13692114 37 18201995561018566718
14849402 71 10087631628756221507
15142383 8 11241965988999242708
15183329 4 18187080659658674923
15297060 5 16630518544964627822
15352257 5 18341894096062844387
15799311 1 18272377490492251599
16990366 60 17979921510836046654
17138139 8 17557672993533816918
17492 89 18125160429284104006
18335252 114 8502379897202191041
18365409 1 18196373843584987598
19377110 9 17632021870819639913
20567600 247 18343578543465513903
20775438 99 18333732394663350395
21197605 99 18410294730989915286
21285901 2 17604432877905906964
21623969 137 18411983550642431373
22224240 67 18341609335420633464
24771293 8 17821730541698005052
25222932 49 18131066047933809117
2838139 119 11746937590718591159
335507 130 18334582352286169449
404807 78 18335987583279649930
4073 2 18409170983378380025
4340502 62 18343584045049835372
437795 51 17703502294187951248
4874694 18 18336817625054988069
50009960 94 17824525384238700522
5326457 24 18412265013282840213
58902169 19 11602820233293984801
6004065 56 18335419105951413312
6057620 51 18271528688516373633
99344 41 18409445865342823429

> <PUBCHEM_SHAPE_MULTIPOLES>
609.88
21.81
3.9
1.28
33.52
4.29
0.02
0.42
-0.04
-3.66
-0.53
0.62
0.22
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1318.764

> <PUBCHEM_SHAPE_VOLUME>
334

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$