70568622
  -OEChem-05052405113D

 37 38  0     0  0  0  0  0  0999 V2000
    0.0236    1.5132    0.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.0057   -2.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    2.9306   -0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    0.6878   -0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    0.5977   -1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    1.1417   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -0.2117   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    1.8869   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -0.9495   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    1.8253    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -0.8817   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -1.6593   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873    1.1553    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209   -0.1982    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -2.3515   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -1.6287    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529   -3.0133   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046   -2.2904    1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -2.9827    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    2.1170    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    1.6112    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    0.9712    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    0.7348   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    1.6642   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    2.9697   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    2.8792    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -1.9363   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068    1.6872    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5446   -0.7198    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -2.3897   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -1.1019    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448   -3.5513   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -2.2660    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -3.4969    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    1.7401    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309    0.6146    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    0.5299   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3 20  2  0  0  0  0
  4 23  1  0  0  0  0
  4 37  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70568622

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.43
10 -0.15
11 -0.15
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.71
21 -0.14
22 -0.14
23 0.71
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.65
5 -0.57
6 -0.14
7 0.09
8 0.42
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 23 anion
6 12 15 16 17 18 19 rings
6 6 7 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0434CAAE00000001

> <PUBCHEM_MMFF94_ENERGY>
72.6513

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.584

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18337671919065442936
11578080 2 17387403546210999645
12156800 1 15939550309516617122
12422481 6 18051383220756847922
12592029 89 18410863165748053121
12633257 1 17894898603792924835
12644460 14 18269846328582906155
12788726 201 17401480945325959323
13140716 1 18194398020794260713
14022349 108 18341334375444756017
14223421 5 18335978675849286627
14251751 93 18201997772235146845
14251757 17 17417828217956528156
14787075 74 18260840254124728299
14790565 3 18337399339040764380
14955137 171 18055909897191186778
15209289 33 18410575131997597852
19591789 44 18267304420628864843
20645476 183 17828497095253017789
20691752 17 17532102600588634697
20905425 154 18196375818657994052
23419403 2 17028580150931416034
23558518 356 17980192307626051997
23559900 14 17836369242300064175
2637199 183 18336267924611210810
2818148 4 18271228465743359927
3323516 105 18341057332452223499
3411729 13 18268722627657685937
35225 105 16951677202217796274
474 4 18261115187855424959
5104073 3 18196957513167637385
57091435 65 18268418058520213234
59755656 215 18411700985329739421
6138700 20 18339086991200504742
81228 2 17473809006428816369

> <PUBCHEM_SHAPE_MULTIPOLES>
443.98
7.19
3.51
1.45
2.27
1.03
-0.1
-2.96
0.54
-2.29
0.48
-0.37
0.57
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
954.233

> <PUBCHEM_SHAPE_VOLUME>
241.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$