61085
  -OEChem-10271508483D

 42 41  0     1  0  0  0  0  0999 V2000
    2.1056    0.1586   -0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -0.3014    1.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983    2.3511   -0.3210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0434    1.5941    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    1.4705   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6407    0.3768   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    3.5351    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    0.9243    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574   -0.3422    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -1.5278    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563   -1.1766   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565   -0.4061    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580   -1.2586   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -2.7636    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892   -0.2514   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -2.3828    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218    2.7639   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528    2.2851    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    1.2686    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    2.0705   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    0.6496   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    0.7125   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -0.3393   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    4.0730   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    4.2455    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    3.2181    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698    0.2833    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916    1.7405    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -0.6533    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506    0.3578    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352   -1.5542   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7768   -0.4471   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6227   -2.1371   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803   -0.9797   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -3.6122    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722   -2.9561    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -0.7806   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    0.1490   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018    0.6017   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -2.9754   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -3.0316    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506   -2.0763    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  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 17  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  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  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 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61085

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
106
68
99
28
3
49
45
123
81
41
21
55
39
115
117
62
29
69
101
100
87
72
43
60
23
12
120
71
42
76
46
13
15
56
73
122
113
88
86
109
96
47
97
58
90
129
32
92
26
9
126
95
114
63
59
34
102
33
10
70
77
75
127
118
110
50
6
37
105
124
57
44
119
7
22
78
112
18
107
84
8
19
103
17
54
125
111
79
104
94
27
65
25
85
14
51
108
11
38
80
91
4
66
36
40
98
31
128
130
89
20
74
116
53
67
52
16
24
2
64
121
82
83
48
30
61
35
93
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.06
12 0.66
13 0.14
14 -0.3
2 -0.57
35 0.15
36 0.15
8 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 7 hydrophobe
3 11 15 16 hydrophobe
3 3 4 5 hydrophobe
3 6 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000EE9D00000001

> <PUBCHEM_MMFF94_ENERGY>
16.7542

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.611

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 57 18341899588956854867
11046707 91 18410013221573890285
11056379 131 18196103152907335324
11265709 11 18411425020622242913
12363563 72 18410862083363390687
12553582 1 18333732420822485347
12596602 18 14549012195684814735
12633257 1 16056882480839922239
13103583 49 17917165939285532251
13533116 47 18051694636462345891
14123255 352 9583516503697640659
1420 369 18413108385555951767
14251731 5 18411983585076081201
14251764 30 17274557442479602430
15352361 1 18410293635778360655
15880784 105 17060051597007980183
18222031 100 18272645792223776493
18915474 69 18187653487715168950
193927 3 18341902908618415199
19784866 34 8142097459246783685
20261772 1 17917708028240360294
20281475 54 18410577249553754752
20291156 8 18408886260862769155
20388580 30 18261115217836027621
20403669 9 18341897385417378519
20621476 21 17701552710244610022
20645477 70 18119800572608490319
20671657 53 18337676437967338277
20871999 31 17967531255318075853
21054139 6 17967816029547367466
21524375 3 10663819650736627485
22620623 9 17168409485932483037
23403322 49 18408323298293672703
23503958 8 18196371425285998512
23559900 14 18410565219472054761
314194 84 18267871755701671407
3421961 26 18268711791296682721
351380 3 18260835903623421195
38570 142 14116377572184912386
4028521 119 11241970373659542759
7970288 3 18410854377971509487
88748 71 18191030208568911795

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
11.78
3.38
1.06
3.19
1.5
-0.01
-11.86
-1.56
-1.89
0.47
0.01
-0.1
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.495

> <PUBCHEM_SHAPE_VOLUME>
199.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
