8042
  -OEChem-04232402403D

 53 52  0     0  0  0  0  0  0999 V2000
    6.0504    0.3657   -0.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569   -0.1223    1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -0.0878   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -1.1082    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991   -0.5897    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -0.5952   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235    0.4074   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -1.6297    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6152   -0.1232    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -1.1290   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7038    0.8828   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -2.1031   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0928    0.3694    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   -1.5923   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1741    1.3805   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950   -0.3759    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    1.5367    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9766    1.8067   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407    2.7070   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    0.1115   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    0.8616    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -1.3226    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -2.0508   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961   -0.8150    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -1.5323   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    0.3366    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -0.3613   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0366    1.3348    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965    0.6664   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225   -2.5688   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418   -1.8480    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7912   -1.0694   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6637   -0.3358    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227   -0.9230   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -0.1719    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6650    1.0781   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5146    1.8364    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539   -2.3365    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -3.0457   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2973   -0.5716   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1315    0.1575    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5017   -2.3776   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548   -1.3477   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0166    2.3223    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1834    1.5926   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1589    0.9923    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813    1.3795    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9547    1.9531   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204    2.6924    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301    0.9480   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051    2.8774   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227    3.6263    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471    2.5045    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8042

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
14 0.06
16 0.66
17 0.28
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 2 acceptor
3 17 18 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001F6A00000001

> <PUBCHEM_MMFF94_ENERGY>
2.4703

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040715870386376099
11315181 36 18202004314530707099
11638347 137 16515680018593981802
125118 31 18411982421330166369
12592606 108 9007065664162639404
14026016 60 15553903091949582476
14142895 15 18342174510056058727
14251757 52 18408321090142328217
14251764 46 14045736006635569399
14428016 248 17917999352774280497
14617042 71 18336551598258567668
155225 1 18412263956584157528
155225 6 17972606756302588980
15690457 1 10737284658117317305
16087824 20 18409731807882860588
16120349 18 18411696600020560493
1754911 235 18131070441880609493
195137 175 17775291543602541113
20157964 124 18411983542385215318
2026 5 9150910359673437552
20281389 69 18187081728636162927
20771845 171 17131841932294715382
20812841 46 18187361009844895810
21095086 128 8862936174895551729
21095123 145 17132114676795292383
21130991 4 11671518759707594316
21150785 3 17346880044531670143
22224240 67 18040435478269406091
23524908 199 17775015579559514492
246663 6 11383832671474656887
28498 318 9943807777318387835
33532 11 9007054660941898953
34797466 226 18202286866099115526
4073 2 18408325501734001099
444735 82 18334580131171087773
445580 126 18341606036974940562
5047190 47 17916298505805295680
59521506 201 17129280229844730160
59682541 35 17822015320300027161
59682541 52 16343714222962341814
60111433 81 17914047857802702056
67123 10 18412544311207166383

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
32.69
2.18
0.75
53.29
0.67
-0.1
22.65
-0.13
-4.87
0.16
-0.51
-0.02
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.194

> <PUBCHEM_SHAPE_VOLUME>
241.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$