70643294
  -OEChem-04192411223D

 34 34  0     1  0  0  0  0  0999 V2000
   -3.5202   -0.3591    0.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    0.7879    1.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    1.6496   -0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.6808   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775   -0.7147    0.0392 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4307   -0.5898   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917    0.7414   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    0.6578   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -1.7538   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -1.2909   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134    2.0850    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -0.4227    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274   -1.6704   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    0.6960    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443    2.4627   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -1.5982    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723   -1.5914   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    0.1466   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -1.3474    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    1.5641   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542   -2.7312   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409   -1.2682    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228   -2.3290   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640   -0.7122   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659    2.1068    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374    2.8548    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319   -2.6162    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    2.4758   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623    3.4604   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8786    1.7602   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    1.6982    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108   -1.3593    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292   -2.1720    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805   -2.1778   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70643294

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
11 0.14
12 0.08
13 -0.15
14 0.66
16 0.28
2 -0.65
20 0.15
21 0.15
27 0.15
3 -0.57
31 0.5
4 0.14
5 0.06
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 14 anion
6 6 7 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0435EE5E00000001

> <PUBCHEM_MMFF94_ENERGY>
42.2124

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341611499466718804
10646746 165 18337953385330892909
11132069 177 18129940199455946483
12251169 10 18412261757539575678
12403259 415 18343584018831612432
124424 183 18057881351725366174
12500047 106 18116993286698043854
12507560 40 18411696582819319340
12932764 1 17846776338693892062
13581323 91 18408044013465504910
15219456 202 18272650130140784140
15295992 7 17917136196352443624
15653759 3 18410857629508724002
16945 1 18339072812722020575
17804303 29 18339088073258099814
18186145 218 18130512920396487316
19049666 15 18127700326697922502
20388701 513 18409731785415337735
20510252 161 18411704291963920977
20528008 55 18272651281113132023
20681677 76 18341321245360707164
21524375 3 18123746457225185381
21639500 275 16844996979411549000
22182937 141 18056206773857272025
23402539 116 18412544332276159007
23419403 2 16053463060134128943
23557571 272 18410863127214569109
23559900 14 18337953381273315510
23598291 2 17095823047912382380
2748010 2 18194979447870991455
5374978 207 18335140924944911435
6049 1 18200890473504563942
6333449 129 18339362946732640517
633830 44 15625947581345690296
81228 2 18190203246848470723
84936 182 17257642327664728197

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
7.42
2.31
1.07
2.19
0.75
0.22
-0.33
1.24
-1.8
-0.21
0.36
0.17
1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.162

> <PUBCHEM_SHAPE_VOLUME>
182.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$