70622724
  -OEChem-05092409323D

 35 36  0     0  0  0  0  0  0999 V2000
   -1.9514   -1.1594    0.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    2.3982    1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374   -3.9053   -0.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703   -2.3332    1.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    1.0984    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -0.2219    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    1.5273    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    2.0370   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -0.6039   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753    0.8843    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    1.6550   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    1.0064    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131    0.3346   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628    1.5009    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    0.3609   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    0.8178    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263   -2.2897    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -0.2290   -1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    0.2279    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029   -0.2956   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -2.8106    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    2.3479    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    3.0702   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3964   -1.6265   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    0.1925   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1651    2.3857   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9098    0.0378   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    0.4228   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170    1.2163    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -3.0760    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -2.0183   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -0.6296   -2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683    0.1754    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097   -0.7535   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211   -4.2660   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 35  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 12  2  3  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70622724

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.09
11 -0.15
12 -0.14
13 -0.15
14 0.47
15 -0.15
16 -0.15
17 0.34
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.66
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
32 0.15
33 0.15
34 0.15
35 0.5
4 -0.57
5 0.03
6 0.08
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 21 anion
6 10 15 16 18 19 20 rings
6 5 6 8 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
04359E0400000001

> <PUBCHEM_MMFF94_ENERGY>
66.0294

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.585

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17489596679703038304
107951 10 17530690900462408243
108634 29 18342748437640238886
11370993 70 18408041801446285606
11458722 379 18410575080631855735
12236239 1 17240199941594695792
12363563 72 17560533845163873500
12592029 89 18260832575092033475
13402501 40 18343305885471216678
13544592 145 18342175595939239160
14115302 16 18335145327550413332
14251751 93 18272081730095683551
14251757 17 18202006512187801450
14251757 5 18193012610631779198
14386348 63 18131073740352331812
15163728 17 16662029345994564509
15375358 24 18201999945557423692
16752209 62 18334571395017339642
200 152 16702301247978515853
20567600 347 18261956249842274163
20645476 183 17240767332143193139
21279426 13 18268148652000430926
21781051 124 17968950807167448395
22393880 68 18270945896151018405
23366157 5 17607240957498995419
23559900 14 18271241733361593400
3004659 81 18187645748706470906
3298306 158 18338229371587390679
59755656 215 18335415773589028567
6138700 20 18339361838758042406
9709674 26 18127125501107115137

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
10.09
3.06
1.19
2.59
3.22
0.19
-3.02
3.19
-1.31
-0.54
0.94
-0.12
0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
872.15

> <PUBCHEM_SHAPE_VOLUME>
225.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$