6779
  -OEChem-10171908413D

 46 47  0     0  0  0  0  0  0999 V2000
    0.8909   -1.9381   -0.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.6187   -1.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    1.7688   -0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    0.9615   -1.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -1.3885   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371   -2.2677    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    0.0458    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -1.6675    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    0.6462   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -0.2336    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -1.2691   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -1.4279   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -0.4309   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -2.5969    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    3.9645    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    3.0334   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    3.4131    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906   -0.6090    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854    0.8040   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -2.7748    1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648   -1.7808    1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    4.3662    1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -1.3909   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -3.2723   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -2.4022    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    0.0640    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    0.6914   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507   -2.2840    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -1.6814   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    0.7699   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    1.6451    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740    0.1898    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -0.2368    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -3.3952    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    4.9496   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    4.0932    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    3.4611   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    2.8922   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    2.4481    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    3.2448   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602    0.1581    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -3.6886    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5626   -1.9198    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    3.9512    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    4.5335    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164    5.3346    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 22  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6779

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
11 0.63
12 0.09
13 0.09
14 -0.15
16 0.28
18 -0.15
19 0.63
2 -0.57
20 -0.15
21 -0.15
3 -0.43
34 0.15
4 -0.57
41 0.15
42 0.15
43 0.15
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 22 hydrophobe
1 4 acceptor
6 12 13 14 18 20 21 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001A7B00000001

> <PUBCHEM_MMFF94_ENERGY>
48.5672

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17619631277187384281
10366900 7 18189619517490428090
11036077 51 17831014633082533962
11221954 11 17696753255466905380
11578080 2 17315621061971449975
12156800 1 16479721585903447800
12293681 160 17975954489893237421
12596602 18 17603851322718324136
12633257 1 18338531814594486219
12788726 201 18122613955832438920
13140716 1 18195532488954896602
138480 1 15239197213717818128
14022349 108 17907590472797165321
14142880 1 17916030062133004177
14363568 33 18124885805128838632
14787075 74 17897173635264074266
14866123 147 16823613364112227482
17780758 139 17970325080695788706
17980427 23 17916604093713822803
19049666 15 18122633747089835174
19930381 70 17905887333496194706
20510252 161 18261675857339636367
20600515 1 18189917360887697389
22182937 141 17981049617495255184
23419403 2 18116983589342527823
23558518 356 17621322334101324804
23559900 14 18041557073763995134
23845131 108 17397277027701394921
35225 105 17246718829549281169
392239 28 17835253242435263865
539174 4 17697611235313999033
6287921 2 17693101077324055194
69474 34 18338807813830688187
9981440 41 17981024345897395850

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
7.12
5.11
1.37
5.63
6.96
-0.17
-4.96
1.77
0.44
1.99
-0.87
0.28
1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.669

> <PUBCHEM_SHAPE_VOLUME>
244.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$