445588
  -OEChem-04262414293D

 64 65  0     1  0  0  0  0  0999 V2000
    3.7565   -1.3826   -1.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8888    4.7248   -0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326   -0.5388    0.6475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3105    0.1949   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4295    0.7816    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1401    2.2124    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029    0.5327   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8397    2.2729    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065    1.4573    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4635    0.7698   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5634   -1.3316   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002   -0.1865   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774    1.8103    1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -0.6413    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -1.3716   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -1.8101    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -1.6485   -1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648   -3.6764    0.3054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6195   -2.5382   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -2.8275    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960   -2.9201    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -5.0530    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -1.5063   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016    0.8046    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7631    1.6232    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6978    1.2717   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    2.9473    0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    2.5957   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284    3.4334   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5383    0.1709    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3987    0.7405   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0792    2.8637   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9606    2.5967    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475    3.3275    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179    1.9192    2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4907    0.6511   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2194    1.8371   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8129    0.2602   -2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9010   -1.8318   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045   -1.7952    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5923   -1.5490   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587   -0.3179   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766    2.8557    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    1.7478    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    1.1958    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -0.5604    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -1.5990    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -2.2214   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -0.7037   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -2.2153   -2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -3.8517   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -2.7910   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178   -3.3847    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322   -2.6393    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -2.6779    1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -5.6847    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003   -5.5670    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336   -4.9637    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594   -0.8089    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    1.2545    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    0.6888   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    3.5897    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491    2.9702   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546    5.1578   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 29  1  0  0  0  0
  2 64  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 59  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  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  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  2  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  2  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 60  1  0  0  0  0
 26 28  2  0  0  0  0
 26 61  1  0  0  0  0
 27 29  2  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 28 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445588

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
12 -0.15
13 0.14
14 -0.15
15 -0.14
16 -0.15
17 0.14
18 0.14
19 -0.15
2 -0.53
20 0.06
21 -0.29
23 0.57
24 0.12
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.55
4 0.14
42 0.15
46 0.15
47 0.15
52 0.15
55 0.15
59 0.37
60 0.15
61 0.15
62 0.15
63 0.15
64 0.45
7 -0.14
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 17 hydrophobe
1 2 donor
1 22 hydrophobe
1 3 donor
3 4 10 11 hydrophobe
6 24 25 26 27 28 29 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0006CC9400000001

> <PUBCHEM_MMFF94_ENERGY>
77.5262

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10638233 991 18341894039874919643
10673678 19 18343304760079469898
10675989 125 18410857659911514664
10937287 8 18338237193351136210
11101153 10 18339921511957306921
11273773 42 18342735268816426061
11374522 174 18188506781848388956
11578821 258 18196092145751031777
1200032 147 18113903806071096992
13782708 43 10952045654869575451
14026016 13 18268439099148739440
14168556 18 18191588760497122507
14251764 75 18337955687966087390
14394314 77 18342743992592395305
14565420 104 18333446560605674162
14849402 71 18335984156560554498
15183329 4 17847063289791354793
15198563 99 17121416651336501382
15406563 185 18198370444847847948
155225 6 18263084478106986884
15685185 35 18122062263173475316
15840311 113 18338803317042081909
16096371 109 17967808297946923570
19053607 189 18198617934159573800
1979834 28 17894352176931911062
21033648 29 17240762827576951055
21987483 16 17967534584651688107
22122407 14 18340780242821985891
23522609 53 17845667954212445817
245318 6 18262815046012313436
2748736 6 18411415150344330452
3472631 163 18272652346402490262
394071 54 18186801361724013516
397830 11 18041289820215649995
4169191 19 18408600379540016845
4760202 70 18341043134467386359
5047190 36 17460884148972584252
5109719 28 18336275642593627795
57091435 61 18411418414967667122
5911458 16 18273496758194109569
5951187 136 18343312461694005294
6036956 94 17326055556094885092
6176135 31 18335414703884105232
68570916 9 18412257316760331975
9849439 229 18263362659059598046

> <PUBCHEM_SHAPE_MULTIPOLES>
580.09
22.98
5.61
1.48
16.66
1.42
-0.29
-20.79
0.47
-13.03
0.96
0.96
-0.43
-3.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1190.919

> <PUBCHEM_SHAPE_VOLUME>
333.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$