70491029
  -OEChem-05102422333D

 57 57  0     1  0  0  0  0  0999 V2000
   -5.4844    0.1280   -1.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    1.1604   -1.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    2.3314    0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    3.6652   -1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794   -0.9913    0.5937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3277    0.2421    0.5214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7975    0.3270    0.2308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9944   -2.0755   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    0.8319    1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    0.5894   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -3.3410    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129    2.3545    1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165   -3.1113    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052    2.8473    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -2.5200   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950    2.2624    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -2.3413    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532   -1.7630   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    2.8435   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -1.6083    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   -0.9606   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853   -0.7699    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778   -0.1007   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -1.3915    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266    0.3308   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276    0.7837    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028   -1.7206   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826   -2.3374   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861    0.6170    2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    0.3425    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -4.1010   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -3.7501    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    2.8313    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    2.7026    2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -4.0745    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195   -2.4603    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    3.9418    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737    2.6246   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7679    0.3046   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050   -1.5477   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -3.1831   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    1.1790    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    2.4763    1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -1.6812    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -3.3110    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182   -0.7848   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622   -2.4102   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777   -2.5911    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -0.9919    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602   -1.5858   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    0.0111   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773   -1.7434    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548   -0.1670    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    2.6990   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306    0.8915   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1371    0.0243   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3560   -0.6918   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 39  1  0  0  0  0
  2 10  2  0  0  0  0
  3 19  1  0  0  0  0
  3 54  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70491029

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.72
16 0.06
19 0.66
2 -0.57
24 0.1
25 0.1
26 0.1
3 -0.65
39 0.5
4 -0.57
5 -0.19
54 0.5
6 -0.19
7 -0.1
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
3 1 2 10 anion
3 3 4 19 anion
4 9 12 14 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
04339B9500000001

> <PUBCHEM_MMFF94_ENERGY>
13.5624

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.71

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18268722606546781486
10871710 139 18126007066117138329
1100329 8 18411426136823097299
11513181 2 17700703861012548086
12539773 59 17489031427346225817
13615921 28 18202845469577235973
13911987 19 18338789014833173775
14931854 50 18339636733501652975
17492 54 18337387145432789434
18336668 15 18187372068783939020
20765182 5 18341338816646694280
21304303 64 18189903007249938245
23559900 14 18342171223978945920
3729539 64 18409725141354151375
4280585 95 18408877439437910328
463206 1 18340778116876737456
484989 97 18265047111016399255
508706 21 18188758578094285206

> <PUBCHEM_SHAPE_MULTIPOLES>
449.85
11.94
4.6
1.36
18.75
1.08
-0.1
-2.26
-4.99
-0.1
0.56
-1.41
0.67
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.653

> <PUBCHEM_SHAPE_VOLUME>
275.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$