90843
  -OEChem-10101915343D

 39 38  0     1  0  0  0  0  0999 V2000
    3.1001   -0.3509    0.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    1.5907   -0.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1697    0.6321   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859    0.6149   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -0.3284   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    1.1873    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -0.4446    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    3.0344   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -0.2285    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -1.3945   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -0.9164    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -1.6586    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -1.7377   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    1.5751   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944    0.9362   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307   -0.3846   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216    1.6180   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    0.2949    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -1.3254   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    0.0258   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    1.8895    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    1.2876    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902    0.5475    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    3.1737    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    3.7224   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    3.3319   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668   -0.9740    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434   -0.4177    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7613   -1.4296   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   -1.0621   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180   -2.4123   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756   -1.1430    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253   -1.8229    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -0.1456    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -2.3887   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464   -1.8869    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011   -2.7355   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.5029   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391   -1.0078   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90843

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
12 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 8 hydrophobe
3 2 3 6 hydrophobe
3 4 5 7 hydrophobe
3 7 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000162DB00000005

> <PUBCHEM_MMFF94_ENERGY>
14.046

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.029

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 15430042045437611514
11715629 250 11095899167709906931
12006461 19 18341893004255077347
12841375 25 18409165502551593884
12892183 10 16128370450487326314
13533116 47 18199466752740795091
13911882 115 16954528274813189433
14123255 352 10591751070056234082
14178000 29 18412262843717714014
14251710 61 18410854360775003943
14251732 14 14707499156820078955
14251764 30 18338251378942578994
14252887 29 18339915004670169824
14366163 111 13767920209164877039
15276787 5 15697993020668381498
15531645 54 18340201887427521749
1813 80 18200889400126860396
18342897 55 8502659203362841721
19766037 51 18040156214514498379
19784866 34 8286203855297841839
20339313 130 18409729586081125096
20388580 30 18259990379181473292
20645477 70 18189042269806675639
20671657 53 18408324393167480749
20820808 20 8430324549231822221
20871998 22 18410846668652334488
20871999 31 17676770872708703014
212916 134 8862648050802961366
23382010 3 14779557793944085576
328317 168 10809352147723049854
4416823 128 18412542081222178524
5352402 22 17489591113167089942
548570 60 9511454520256091594
7364860 26 18192991740837555140
83771 10 18342174445204092622
94968 8 18260824912633221058

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
9.18
2.41
1.17
1.6
1.57
-0.27
-8.81
0.88
-1.66
0.37
0.25
-0.17
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.727

> <PUBCHEM_SHAPE_VOLUME>
170.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$