85154
  -OEChem-04262404283D

 37 37  0     0  0  0  0  0  0999 V2000
   -0.0644   -1.1352    0.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199    1.8501    0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1574   -0.0877   -0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -0.3678   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    0.2628    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8959    0.6122   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -0.7629    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263   -0.0350   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -0.1365    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3727    0.9614   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -0.7149    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -1.5703   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    0.5615    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322    0.1360   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252   -1.1433   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393    0.9884    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2876    0.5813   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952   -0.7778   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594   -1.2130    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476    1.0956   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249    0.6794    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    1.0535    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775    1.4369   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -1.5916    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -1.2116   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625   -0.4319   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4358   -0.8803    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    0.6811    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    0.2653    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071    1.8076   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    0.4803   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4820    1.3488    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -2.5674   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    1.2444    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055   -1.8226   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    1.9897    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4365    2.1405   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85154

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
11 0.08
12 -0.15
13 -0.15
14 0.09
15 -0.15
16 -0.15
17 0.63
2 -0.65
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 17 anion
5 4 5 6 7 8 hydrophobe
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00014CA200000001

> <PUBCHEM_MMFF94_ENERGY>
36.0008

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12612759025642953814
10066227 49 17345763980448563654
10299344 5 10159699106241377872
106641 1 16008755714810479497
10730089 173 18410293592554374636
10968037 39 18131351912266790839
11315181 36 17632301202644144856
11719270 70 17703790281116505950
12091667 2 18334860545026826594
12236239 1 18259981552622902523
12714333 28 18334295370918337474
13288520 33 11671781568075206819
13533116 47 16878212088385486024
13668630 136 14764349345035208524
13964095 4 18272653441776814708
14123256 10 17775286067107599718
1420 363 10952051156880949784
14251752 14 18341611499788387706
14251764 18 8718822090299068066
14251764 46 17385723603875542899
14729087 3 18113615694958613052
14849402 71 8141782990849289966
15048467 5 18040997345642492644
15183329 4 18272091574524482250
15242439 84 17846777421009956386
15348495 7 13407089140898734668
15690457 1 10375864165012732389
15716309 27 9727633904261590872
17834072 8 18202845461461749584
17834076 25 17894630361916121426
18335252 98 18261117391791372275
200 152 14836122152518475747
20281389 69 17530679910310763340
20526848 3 17968099716094391484
20621476 8 17822009792782774518
20735858 18 11674879982930669649
20767249 213 17821729433447709632
21150785 3 18341893008507723382
21267235 1 18201717401603244331
22224240 67 13551192208249833792
2297311 6 17203609285432974505
23035841 295 11096164141396061260
23198884 109 18202566159253226528
23402539 116 18412541033113209774
23559900 14 17917984027449915936
246663 6 14836123282010225461
300161 21 18261110781925945514
33532 11 11095896947819106556
351380 3 11743839149402267132
3545911 37 18413388739287586026
59682541 35 10881693416304217940
59755656 520 17168141256271325434

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
20.42
1.31
0.84
34
0.03
0.01
7.17
-6.68
-1.32
-0.01
-0.22
-0.01
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.25

> <PUBCHEM_SHAPE_VOLUME>
197.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$