81359
  -OEChem-10261502033D

 29 29  0     0  0  0  0  0  0999 V2000
    0.1147    0.3100   -0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    2.1025   -0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167   -1.8983   -0.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764   -0.1831   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    0.3792   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    1.2102   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.4154    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    0.8991   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698   -0.6966    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    0.0507    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    0.0512   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918   -0.2089    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612   -0.6876    1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741   -0.6872   -1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594   -1.0566    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -0.8184    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -0.7944   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580    0.9965   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343    1.0153    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    1.8540    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    1.8547   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    0.3310    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    0.3319   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7753   -1.0624    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3257    0.4237   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2192    0.3531    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -0.9758    2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -0.9752   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806   -1.6318    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81359

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 -0.15
12 0.06
13 -0.15
14 -0.15
15 -0.15
2 -0.57
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 0.06
5 0.06
6 0.42
7 -0.14
8 0.66
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 7 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00013DCF00000001

> <PUBCHEM_MMFF94_ENERGY>
24.5554

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 12540956474931134058
10688039 33 16056883511299589731
11128504 68 16370728144834061887
11543360 7 15647057100765988161
12596602 18 14333405662307041175
12730499 353 12612755683367672217
13533116 47 15698010604043121310
13675066 3 17346880044088701273
13836976 161 16805325483522606378
1420 369 18412544314420802927
14251752 14 17603860067013171541
14252887 29 17060062523488729278
14576447 43 17821729404095186122
15885798 251 18343865524052611329
17834072 33 17967817154295626764
18186145 218 13334733531416419413
18222031 100 18342176691472261461
19141452 34 17632291311413830455
193927 3 18340216253491590643
200 152 17312821558826644189
20369508 70 18114176458578560224
20374829 77 18409728474132695983
20432913 95 17203332212650172383
20605781 2 8142085360054872271
20645477 56 8214137460893133465
20645477 70 15068616050927852760
21354914 88 18341895199215240329
221357 26 14707203314407577847
22289505 5 13406787831393980958
22646028 1 18186518795598808072
23402539 116 18260825969247897493
23402655 69 13912321282958705158
23503953 91 15195275439424146150
23557571 272 18201449012822497613
23559900 14 18262517112346585665
26918003 58 17489870444907334955
2767999 5 10447930547070433451
2916195 48 10809345568081066039
29717793 49 17531248318814222414
3004659 81 18113620092514357934
3060560 45 15068624877402169850
314173 85 18272936020539359313
3472631 163 9583220765466927834
351380 3 18187364337611035227
4028521 119 11891328746900300383
42 15 17275107223435591361
465052 167 18409455807817755727
522135 26 16370723725555268298
5374978 207 18201998850066528400
960060 61 17312824891816088206

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
13.3
1.38
1.01
11.34
0.15
-0.01
-6.03
-0.19
0.73
0.01
-1.5
-0.12
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.165

> <PUBCHEM_SHAPE_VOLUME>
169.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
