69426789
  -OEChem-05072405233D

 37 37  0     0  0  0  0  0  0999 V2000
   -4.9076    0.0122    0.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    0.0120    0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437   -1.3667    0.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859    1.6104   -0.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011   -0.6312   -0.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352    0.5959   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883   -0.3220   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -0.9386   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7058    1.4235    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0912   -0.5043   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -0.0709    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272   -0.2404    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    1.0788    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.3053    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982    0.9939    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645   -1.3899    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -0.3289    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345    0.8592    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828    0.5122   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628    1.2800   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -1.0376   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604    0.5912   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -1.2273   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190   -1.8212    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9938    2.1997    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6466    1.9038    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8832    0.8004    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7431   -1.0149   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0850   -0.0986   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1886   -1.2681    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783    2.0424    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841   -2.2275    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656    1.9034    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -2.3606    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941    1.4051   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892    1.5055    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    1.3741   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 37  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69426789

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.56
11 0.08
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.42
18 0.12
19 0.66
2 -0.36
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
37 0.5
4 -0.65
5 -0.57
6 0.28
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 18 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 19 anion
3 6 9 10 hydrophobe
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
04235E6500000003

> <PUBCHEM_MMFF94_ENERGY>
49.9005

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.005

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13912327901513871076
10354089 29 16081087087043140180
106641 1 16515692165209789809
10906281 52 18341063947029115019
11796584 16 15267338543773331086
12236239 1 18202280291131555667
12596602 18 13406784515241424165
12670543 26 18059859454278472486
12730499 353 16660362554711890122
12916748 109 14923940124558767118
13533116 47 16298656193221500576
13668630 136 13470689248034544325
13964095 4 17561367270756165117
14123256 10 18411699889743761684
14251752 14 17703790306126017253
14251764 18 18413668007679488297
14251764 46 18409445890537555703
15048467 5 18040152937523036364
15183329 4 18202560662338646365
17834072 8 17775284980248791207
17834076 25 18410291414968642511
19489759 90 14476964480667175331
20281389 69 17458620107842013293
21150785 3 18202565107081243037
21267235 1 18060419158101800615
21521721 280 17967255299200137505
21641784 216 18188218597663464940
220451 1 18342171168318534855
22079108 93 14273455903087885392
22224240 67 14634867569992817297
23035841 295 17846778503278489231
23081809 10 18411972551605998891
23402539 116 16988552499522182185
23402655 69 18341888606298243479
23559900 14 15051438462065875691
25147074 1 18128542557121319314
2916195 48 16008742520090678157
29717793 49 17846503630046236324
4073 2 18113903758679283667
4340502 62 15936125266387045962
445580 37 17703517610236968521
4463277 17 18412825785181609201
465052 167 11239996784758205828
542803 24 18261387841370047819
59682541 35 12612763431820788773
59755656 215 16128380350238971549
59755656 520 18333445457126210747
6328613 192 18412266155428156033

> <PUBCHEM_SHAPE_MULTIPOLES>
361.66
18.59
1.39
0.92
12.13
0.08
0.07
4.64
4.73
-0.29
-0.1
-0.1
0.04
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.452

> <PUBCHEM_SHAPE_VOLUME>
210.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$