93732
  -OEChem-10271502263D

 30 29  0     0  0  0  0  0  0999 V2000
   -4.7052   -1.6959   -0.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639    0.3434    0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383   -0.1740    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    0.1555   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    0.8153   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.8331    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    0.4552   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411   -0.5329    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    1.0100    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    1.2821    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675   -0.3346   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473   -0.4909    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -0.1829    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -1.1886   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256    1.1667    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    0.1663   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    1.8258   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943    0.8353   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -1.8475    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013   -0.8294    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -0.5301   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7093    0.4606    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6587   -0.5677   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0770   -1.2690    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    1.0981    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994    1.8182   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    2.2638    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142   -0.4206   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483   -1.1565    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647   -1.8047   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93732

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 -0.29
11 0.06
12 0.66
2 -0.57
21 0.15
27 0.15
30 0.5
5 0.14
7 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 12 anion
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00016E2400000002

> <PUBCHEM_MMFF94_ENERGY>
0.8265

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 13758073004822948658
114248 4 13912325685263325264
12670543 26 12396290436067244616
12714333 28 11530484432902120214
12815109 37 18335421257296699945
13288520 33 18408886217691693084
13690532 89 18113618988807937500
1420 363 18343866606784919686
14251732 16 18270959150546629184
14252887 29 16988855955656022620
15048467 5 10159696893842811418
15242439 84 13190345664757412428
15501527 16 9223226364654751878
17834072 33 18333453157922938276
17834072 8 12324244958021334198
17834076 25 8790882982697851376
187816 3 14634870842394101068
200 152 17603303735024136828
20526848 3 9943532928964986147
20645477 56 13758352254748384072
20645477 70 13262666003567756640
20767249 213 11600002150399861401
20828058 44 18131914866536284997
212847 35 9655578492140974150
22896161 15 18410011070486196004
23402539 116 18410007732690121221
23402655 69 8358260341334492280
23590187 198 18408887325814302403
26918003 58 18060700589437858905
351380 3 18260544524378298762
42 15 18342740719209129956
449060 50 13183025120207574053
49783359 22 18272930522632969862
559249 180 18410008841372120543
57483677 66 18333729087949131106
7062679 6 10519987088783572506

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
14.2
1.22
0.72
8.48
0.11
0.01
6.07
-1.8
-0.9
0.05
0
-0.03
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.733

> <PUBCHEM_SHAPE_VOLUME>
149.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
