90592
 OpenBabel05082101313D

 43 42  0  0  1  0  0  0  0  0999 V2000
    1.4917   -1.3319    0.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -0.2444    1.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -1.6082   -0.1584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7899   -0.5157   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -2.7358    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586    0.7195   -1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817   -2.1503   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955   -2.2616    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124    1.4067   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    1.5363    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282    0.9453   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484    2.2398    1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002   -0.3670    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673    0.5318   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.7086   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    1.0908    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    2.0361   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -1.1665    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -0.0599   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -0.9330   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   -3.2187   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -3.4992    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    1.4435   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    0.4454   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -2.5871   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523   -2.9382   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   -1.3890   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -1.8204    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -3.1121    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    1.8527    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3611    1.6589   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405    0.7202   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768    0.0371    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694    2.6303    2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    1.5503    2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127    3.0833    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    1.1510   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -0.2455   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    1.3775   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    0.8628    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    2.9086    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239    2.4061   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319    1.5481   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  1  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  3  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90592

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
90
110
50
94
3
2
36
18
78
75
31
64
82
10
88
67
63
6
112
22
35
117
16
23
111
61
122
26
74
115
84
24
85
109
37
57
73
79
70
72
12
45
77
41
17
76
102
55
47
114
86
106
42
98
29
19
99
108
7
21
44
13
103
58
123
11
120
60
54
96
48
8
69
43
125
30
68
40
39
56
49
59
65
105
52
71
66
20
93
4
83
127
62
53
119
33
104
80
92
95
25
121
38
124
14
32
89
107
5
28
116
51
97
46
9
34
87
113
126
101
100
81
118
128
91
27

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.28
11 0.14
12 0.14
13 0.71
14 -0.12
15 0.14
16 -0.29
17 0.14
2 -0.57
30 0.15
40 0.15
6 0.14
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 7 hydrophobe
3 10 11 12 hydrophobe
5 3 4 5 6 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000161E00000005A

>  <PUBCHEM_MMFF94_ENERGY>
34.8121

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.545

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17968375641909941810
10493431 412 18408326604949317077
10498660 4 18412821404304515205
10681291 71 18335149682531050916
11221954 11 17343472756249035312
12390115 104 18338251452077699252
13764800 53 18343018900151665963
14123250 116 18341610451341821761
14123255 52 18408323263522737612
14251764 38 17908135831045590720
14787075 74 18342731945345110351
15342168 16 18338796698460899477
15534591 1 18413387652602883351
15775835 57 18335136496844243596
1741750 31 18411980290978583458
18785283 64 18193561064680835930
204376 136 18335421248986509213
20510252 161 18265329693165796071
20671657 1 18266181617087799478
21524375 3 18271235015721252495
22182937 141 18339084916156424264
23557571 272 18129101310659629086
251288 83 17023769830741553665
2637199 183 18200886053951606456
2748010 2 16966579600769191630
31174 14 17755303362295889731
44154327 71 18337670811106473837
474 4 18267866078039749241
49207404 50 18041858194432703753
5048184 11 18410572851470450301
633830 44 17986397689777510981
6442390 28 18338252517251071083
7808743 9 18342177782135803632

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
8.35
2.94
1.45
2.74
1.27
-0.25
-7.4
-0.24
-1.39
-0.52
-0.04
-0.27
-1.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
641.333

>  <PUBCHEM_SHAPE_VOLUME>
208.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
