70480657
  -OEChem-05042416013D

 37 38  0     1  0  0  0  0  0999 V2000
    4.0003    1.5526   -0.1369 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -0.5556   -1.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -1.2041    1.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767   -3.6490   -0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    0.4901   -0.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353   -1.3083   -1.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    2.1283    1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428    0.6192    0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    2.5958   -1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002    2.9949    0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -0.0629   -0.4164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644    0.8348   -0.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -1.9934    0.4760 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8680   -2.5391    0.0600 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4839   -1.3927   -0.7434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8368   -1.1152   -0.7145 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4360   -0.5277    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   -0.2597   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009    1.1546    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534   -2.0141    2.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    2.1884    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483    2.0630    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544   -2.7581    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -2.8701    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -1.7481   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   -1.7349   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -0.0559    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594   -1.1359    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -3.9517   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    1.2513    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -1.3506    3.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -2.6346    2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454   -2.6406    2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636    0.7142   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    3.1192    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924    2.8690    1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    1.0447    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
 10 22  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70480657

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.51
10 -0.57
11 -0.47
12 -0.49
13 0.28
14 0.28
15 0.28
16 0.58
17 0.28
18 0.69
19 -0.04
2 -0.56
20 0.28
21 -0.14
22 0.62
29 0.4
3 -0.56
30 0.15
34 0.37
35 0.15
36 0.5
37 0.5
4 -0.68
5 -0.55
6 -0.57
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 acceptor
1 12 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
5 2 13 14 15 16 rings
6 11 12 18 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0433731100000001

> <PUBCHEM_MMFF94_ENERGY>
24.101

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.015

> <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 18269827786998307070
122479 349 18335706069906143748
12403260 363 18339631326422702382
12633257 1 17531231882259237056
12788726 201 17829603212778079514
13583140 156 17172646857965215921
13590594 115 17474967423712294602
13764800 53 18117565239356591474
14178342 30 17749686107824031979
14251757 17 16988553641292627528
14251764 38 18409169930699870676
14787075 74 18044371854118378243
15295992 7 18042985189287447962
16945 1 18410581660633068871
17980427 23 17909235049924026186
21524375 3 18334850624042548398
23419403 2 17759005516319513819
23558518 356 18260278459622939747
23559900 14 17771621257007580999
34934 24 18340763737769212077
4340502 62 17677063330877099937
474 4 18334014964776820252
5104073 3 18191878816801984705
633830 44 18335984168637685423
7364860 26 18053383201799811590
84936 182 18271243811766490184
9981440 41 18410575119439867482

> <PUBCHEM_SHAPE_MULTIPOLES>
393.81
7.99
3.64
1.45
3.43
0.32
-1.05
-8.57
0.8
0.2
-0.33
0.1
0.94
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.154

> <PUBCHEM_SHAPE_VOLUME>
229.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$