12813
  -OEChem-10271501193D

 30 30  0     1  0  0  0  0  0999 V2000
    1.8560   -0.6974   -0.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805   -1.8995    0.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    0.6701   -0.4092 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2237    1.0563    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    1.4493    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225    0.2185   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    0.5881    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    0.5005   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -0.2783   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -0.8367    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7517    0.0349    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8921   -0.8057   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    0.7642   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    2.1207    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    0.9014    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    1.6219    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    2.4203   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    0.3696   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -0.8475   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    1.6457    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    0.4579    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    0.6291    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    0.5960   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -1.3364   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706   -0.1397   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880   -0.1226    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9883    1.0946    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8335   -0.5401    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080   -1.8715    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0105   -0.6433   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12813

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
123
38
127
100
17
95
47
132
23
117
103
102
2
107
114
5
122
27
130
37
126
6
46
125
32
110
119
76
129
7
10
131
120
92
106
15
109
30
121
69
83
26
128
12
112
65
3
39
97
104
20
16
84
98
34
54
124
28
43
116
4
53
118
41
93
75
111
44
40
101
22
19
115
8
49
64
45
24
62
21
81
68
63
25
74
108
36
11
60
66
13
77
80
113
18
48
57
99
9
90
91
94
52
79
59
87
56
33
35
88
96
58
50
67
70
55
86
51
31
71
61
85
73
78
72
105
29
82
89
42
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
3 0.28
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
5 1 3 5 8 10 rings
5 4 6 7 9 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000320D00000001

> <PUBCHEM_MMFF94_ENERGY>
3.1738

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17917998304274544377
11987891 38 18408888451470306371
13167823 11 18413387657520342807
13690532 89 18410293605903123371
14123238 8 18201721777831917181
14251717 144 18409167701226832722
14252887 29 17989215827930591190
14455015 7 18114189635801806427
15242433 33 18411702118773740159
15477762 27 18334014986694670892
177051 138 18412546483294703012
17834072 33 18343018943328075269
200 152 18343018891888759417
20279233 1 17458068178711324569
20432913 95 18408890637576875379
20645477 70 18408322163910798518
21119208 17 12179842805705242233
22485316 2 18411417341104218341
23402539 116 18060697291594150061
23557571 272 17168135741480472381
2871803 45 17967529047778647643
33824 294 18334293167373599290
4047638 21 10735877274780849612
42 15 18413110550372189917
42788 4 18411982477565349373
4990 188 17240201045353525993
522135 26 18408886247830271668
5374978 207 17275102838358430609
573450 72 17917993859014957091
57483677 66 18412261770635571599
77779 3 18409450284779826829
94968 8 18261112937740980634

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
11.32
1.35
0.67
13.79
0.3
-0.01
3.48
0.35
-1.53
0.1
0.1
-0.03
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.652

> <PUBCHEM_SHAPE_VOLUME>
145.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
