70395799
  -OEChem-04192419523D

 47 48  0     0  0  0  0  0  0999 V2000
    1.8960   -1.3706   -0.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874   -0.6090    0.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -1.8029    1.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5415   -1.0376   -1.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036   -0.3777    1.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -2.3444   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -2.9851   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159   -1.7380    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    0.8931   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -0.4409   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -2.0080    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    1.3573   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937   -1.1010   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    0.0322    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194    1.8002    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553   -0.8680    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7690    0.5191    1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611    0.0390    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    1.3732    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    1.9158    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.2461   -1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1023    1.1996    1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    2.3629    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    1.6932   -2.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404    2.2515   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963   -3.1020   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667   -1.5664   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -3.4368   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -3.8041    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416   -0.9594    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -2.5211    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884   -0.6848   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9384    0.8792   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568    2.8464    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368   -1.9088    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9069   -0.3268    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0880    1.2108    2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2950    2.0845    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499    2.0046    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    0.8220   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9805    2.0708    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101    0.5120    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5397    1.5399    2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    2.7939    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    1.6065   -3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    2.5968   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867   -1.3278    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5 18  1  0  0  0  0
  5 47  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70395799

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.23
10 0.08
11 0.66
13 0.66
14 0.28
15 -0.15
16 -0.15
18 0.08
19 -0.15
2 -0.43
20 -0.15
21 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.57
34 0.15
35 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
44 0.15
45 0.15
46 0.15
47 0.45
5 -0.53
7 0.06
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
6 12 20 21 23 24 25 rings
6 9 10 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0432279700000001

> <PUBCHEM_MMFF94_ENERGY>
56.2573

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17895481310865101738
10382601 240 18334856108505107363
104564 63 18335126571032300590
10906281 52 18263930020118174162
11578080 2 17200775968997027578
11724838 91 18412832404697156699
12422481 6 18334854961848683057
12633257 1 18272649090621769400
13075007 39 17751667509608367427
13140716 1 18191585457144499482
14178342 30 18191305983680889644
14251764 30 15647059300269448137
14765038 42 18342178915948998016
14840074 17 18260833725679291493
15238133 3 18113913670819918783
15420108 30 18202557384878556823
20775438 99 11172199901732224249
21298829 104 18200881674098341121
21421861 104 18188194443626923354
22182313 1 18189609454086167879
3472631 163 17346885550800972121
350125 39 18337103575588236760
392239 28 18271514351814825512
4340502 62 18201441328967833801
5104073 3 18192138507530561754
513532 50 17703246030716929367
7064713 232 18271805769561373579

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
12.01
3
1.54
10.85
0.83
-0.39
-2.42
8.28
0.17
-0.6
1
-0.47
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1015.628

> <PUBCHEM_SHAPE_VOLUME>
272.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$