88191
  -OEChem-10091915573D

 55 55  0     0  0  0  0  0  0999 V2000
   -3.7923    0.1688   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835    2.0191   -0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5211    1.6988    0.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9815    0.4510   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -0.2545    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858   -0.4699    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    0.6596   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5011    0.2848   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149   -0.1036    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7424   -0.5960    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    0.8150   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0891    0.1013   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    0.0465    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -0.7669    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    0.9445   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6346   -0.0517   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659    0.8329   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1224   -0.0847   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3507    0.3852    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9681   -1.4331   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4246   -0.4935    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421   -2.3117   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2703   -1.8420    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    1.2947    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    0.8740   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -0.6658    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -1.1066   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571   -0.8857    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306   -1.3135   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    1.4986    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    1.0828   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    1.1217    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5131    0.7200   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -0.9288   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -0.5475    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6731   -1.4438   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7311   -1.0226    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    1.2748   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632    1.6288    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1128    0.4928   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1455    0.9729    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803   -0.4034    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -0.7907   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3458   -1.1086    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2607   -1.6635   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    1.7576    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586    1.3735   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6667    0.2667   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4848   -0.7169    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7536    0.8338    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0279   -1.8268   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3873   -0.1416    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9232   -3.3611   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1066   -2.5260    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4352    1.8358    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  1  0  0  0  0
  3 55  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88191

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
7
75
52
4
78
81
14
39
42
53
41
64
21
59
54
55
40
32
30
8
60
80
35
44
31
69
72
49
70
67
12
27
23
79
47
82
77
36
37
6
73
22
83
9
76
48
34
50
20
66
71
58
68
56
10
16
61
17
45
11
57
15
46
74
19
25
26
24
5
65
18
29
51
38
28
2
62
43
33
3
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
15 0.28
17 0.63
18 0.09
19 0.08
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.53
51 0.15
52 0.15
53 0.15
54 0.15
55 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 16 hydrophobe
1 2 acceptor
1 3 donor
6 18 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0001587F00000001

> <PUBCHEM_MMFF94_ENERGY>
27.2615

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18333449846070480251
11315181 36 18410575103167235809
12089408 11 17894629228667331992
12091667 2 17167861955523648189
13165054 146 17822840994242294141
13974486 27 17624426272650085583
14202775 3 18411141317133057726
14251764 18 17603862299631131618
14251764 46 17967533472391294098
14251920 17 18335984260478299252
14344974 52 13840273619708124534
14428016 248 12463567409577642346
15061470 23 18410572873752551224
15510794 2 18343868801893406022
16120349 18 17240768411425099028
1818759 1 18272371967127541614
18335252 98 18272934908485617206
21150785 3 17385722508490103283
21315763 28 18334575746167616844
21360443 120 17458059357086571147
21362267 20 18341610439012042174
21362267 313 17968931961109189056
232437 2 18408040707195092794
23528940 14 17845931944626123735
23581129 1 18409449184756242784
249057 3 15791737425345036626
335352 9 17385726903222699070
33684 2 18260547815156359352
395649 100 17676773166285257715
57676310 188 17967527961084234331
59521270 166 18187640281687597461
636775 8 18041000678717053891
67123 10 18408603665569520196
9663363 56 16558750105505012041
9937071 3 17132119023122731174

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
46.83
1.52
0.67
109.75
0.29
-0.01
12.51
-2.01
-4.59
0.1
-0.3
-0.01
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.904

> <PUBCHEM_SHAPE_VOLUME>
273.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$