1715160
  -OEChem-12282219483D

 40 39  0     1  0  0  0  0  0999 V2000
   -3.9369    1.0404   -1.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364   -2.1331   -0.2239 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0407   -1.1622   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -0.3174   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -1.4446    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    0.5842   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541    1.5069   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809   -0.5407   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -3.0883    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    0.0531    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    0.6609    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    2.4411    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933    0.8901   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052    1.5096    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -2.7469   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347   -0.5082   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -1.7598   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    0.2968    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112   -0.9769    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592   -0.8570    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -2.2176    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912    1.2122   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157   -0.0431   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184    2.1172   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    0.2847   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -1.1159   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -2.5786    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -3.5564    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -3.8902    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    0.6896    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.7539    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    0.1000    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -0.0498   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009    1.3042    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    3.1656    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    1.8995    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    3.0032    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7406    2.1155    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814    2.1539    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7109    0.7217    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  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  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  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
  9 29  1  0  0  0  0
 10 13  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 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1715160

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.06
13 0.45
14 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
3 7 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
001A2BD800000001

> <PUBCHEM_MMFF94_ENERGY>
12.7067

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 15554448513160077652
12006461 19 8502652597629138101
122479 349 18339645662923225110
12500047 106 18266179620697717698
12596602 18 14851614292475586221
12769317 202 18341604872306184153
13103583 49 14056996088194010125
14123255 352 18335699476772901724
14123255 52 18411138051870332923
14251710 61 8718833080355636837
14251732 17 18411417315418784640
14251764 30 12901816174224998128
14251764 38 18127687347212211137
14957384 54 18263070175738868560
15342816 4 11023837141123428004
15531645 54 18413393121008711822
1741750 31 18411140276647827922
17834072 32 18339084911935517740
1798214 55 18410016541473009237
18186145 218 18129962146828473846
193927 3 8935001498824923933
19782 4 18411417332076557308
19784866 34 18342178851861663601
20281475 54 8574447421294210350
20374829 77 10087650260192014933
20621476 21 12325332336747152560
20621476 91 17314816159873506449
20671657 1 18338519612534784719
20871998 22 9223229624356094558
212916 134 18340192094606545226
21452121 103 18116148874979861217
21499 59 18413670205948759743
21524375 3 18411981403169755134
22182937 141 18268999850363013859
23016692 55 8502375559200709161
231179 274 18410577275349594548
23382010 3 15554446327243517206
328317 168 18413105078494184205
351380 180 18272650160316643272
43658 37 18413671314034263751
474 4 18412546500685685873
5104073 3 18043262254081527049
5352402 22 13334725826292628240
548570 60 18410574002426681701
83771 10 8142088654199998654
84936 182 18340488846349267961
94968 8 10015579489252464660

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
10
2.85
1.06
4.8
1.39
-0.14
-9.26
0.99
-1.17
0.68
0.08
-0.07
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.574

> <PUBCHEM_SHAPE_VOLUME>
180.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$