70723952
  -OEChem-05132407433D

 46 48  0     1  0  0  0  0  0999 V2000
    1.3259    0.4001    1.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942   -0.9995    0.0691 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214    1.2468    0.4861 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -1.8030    0.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2430   -3.3054    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -3.6501   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -1.3306   -1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809   -2.8243   -1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -1.3364    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198    0.0092    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    0.1021    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    0.9996    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    0.4818    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    1.7310   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639    1.2694   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206    0.1316    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157    2.1245   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952    2.4429   -1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    0.6781    1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120    1.7068   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4686    0.5688    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5642    1.3565   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -1.6485    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -3.8799    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093   -3.6245    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -3.4611   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -4.7174   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -0.8121   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -0.9815   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409   -3.0396   -2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -3.1175   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -1.2772   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -2.0742    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835    0.7779    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -0.0558    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830    1.7574   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    1.5471   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590   -0.4830    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369    2.4522   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    3.1152   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    1.1230    2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194   -0.4047    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373    0.9003    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866    2.3195   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660    0.2957    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5360    1.6968   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  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  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70723952

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.14
11 0.71
12 -0.24
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.3
18 -0.15
19 0.26
2 -0.66
20 -0.15
21 -0.15
22 -0.15
3 0.05
36 0.15
37 0.15
38 0.15
39 0.15
4 0.3
40 0.15
44 0.15
45 0.15
46 0.15
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 cation
5 3 12 14 17 18 rings
6 13 15 16 20 21 22 rings
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0437297000000001

> <PUBCHEM_MMFF94_ENERGY>
44.744

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18268156525113483820
10764073 3 16447250692552539738
10871710 139 16891759475023652444
11759241 127 18333726927807188079
12730499 353 18342188760504508059
12769317 202 18413385432432079345
12788726 201 17760362597500352018
13134695 92 17684921415199354047
13149001 5 17558548264397147360
133893 2 18126023575639264570
13673619 4 13913146961137676520
15163728 17 18263945330685275693
15502722 9 18341616954180686151
15849732 13 18334287653226045304
15961568 22 17894635863875366645
20715895 44 17897149227366403733
21524375 3 18337670931133540738
21756936 100 17316210413326618492
22149856 69 18269575913827686035
2255824 54 18198909098076095223
22907989 373 17765437934272391334
23559900 14 18044656391644102459
23598288 3 18046908466130018482
3057174 1 18273221901741384575
312423 11 17702107959299744961
314194 84 9007055760068814417
46194498 28 18268997475552171727
474 4 18410294696587485211
6327066 14 18263646327994873236
633830 44 18267869372648826385
7808743 9 18117284872160222684
81539 233 18412262818016741579
9999458 23 17749105565616274194

> <PUBCHEM_SHAPE_MULTIPOLES>
436.92
10.34
3.57
1.54
10.46
3.45
0.05
-9.91
0.32
-2.73
-1.65
-0.77
0
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
923.279

> <PUBCHEM_SHAPE_VOLUME>
243.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$