70698743
  -OEChem-04262418053D

 54 53  0     1  0  0  0  0  0999 V2000
   -2.4000   -3.0840   -1.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352    1.3438    1.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    2.9095   -1.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    1.6035    0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130    2.8389    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    1.6613   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106   -2.3168    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   -1.9135   -1.0625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8413    3.4625   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150    1.1452    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126   -0.6493    1.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028    0.1400    1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220   -2.8792    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045    0.0282    0.9374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8113   -2.1389    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707   -0.8310    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -1.3155   -1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    0.1542   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079   -0.9345    2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    2.5377   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842   -1.0036   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -0.2182   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040   -0.4415   -2.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -0.0988   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6675    2.5085    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602    3.6231    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589    0.8650   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892    1.9841   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -1.4874    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485   -3.1086    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -1.2125   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    3.7767   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    4.3514    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580    1.6364    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320   -0.4626    3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -0.2378    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8566   -0.1315    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -3.9518    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232   -0.4063    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543   -2.6399    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2145   -1.8387    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1643   -0.3981    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -1.1128   -2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    0.5780   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5523    0.0461    2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0851   -1.5808    2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613   -1.3626    2.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -1.1898   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947   -0.6331    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157   -2.8072   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -0.2764   -3.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    0.3160   -2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046    1.8400    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    2.3424   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 50  1  0  0  0  0
  2 14  1  0  0  0  0
  2 53  1  0  0  0  0
  3 20  1  0  0  0  0
  3 54  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  9 20  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  2  0  0  0  0
 17 43  1  0  0  0  0
 18 22  2  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70698743

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.68
10 -0.29
11 0.28
12 -0.29
13 -0.29
14 0.42
15 -0.29
17 -0.29
18 -0.29
2 -0.68
20 0.66
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.65
34 0.15
37 0.15
38 0.15
4 -0.57
40 0.15
43 0.15
44 0.15
48 0.15
49 0.15
50 0.4
51 0.15
52 0.15
53 0.4
54 0.5
6 0.14
7 0.14
8 0.42
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 19 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 20 anion
4 5 6 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0436C6F700000002

> <PUBCHEM_MMFF94_ENERGY>
21.7503

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 13551180104805107919
10838868 229 17828478073349928866
10838868 49 18261661584994208746
11112241 14 17203335447108862049
11387372 6 17824542959893728322
12035758 1 18268733691830453377
12422481 6 18131071575841736920
12838863 1 18410005560006686823
13034934 17 18059868246160994951
14114207 22 15937802996804002585
144659 39 18201995483212861346
14904385 31 17489590074022465928
14950920 106 18114742754343199354
1768 210 14836116680719935754
17780758 139 18040994051244710962
21033648 29 17631473235934278235
238918 7 18200608985854350999
2838139 119 14261087462723252746
3459 110 18059570360325450776
445580 42 18334292084909653533
4742675 86 16988010379500660192
60111433 81 15959191560055030792
9981440 41 18058434431554044750

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
14.02
3.81
2.3
26.55
1.34
-0.38
-1.64
11.88
-5.51
-0.17
1.16
-1.16
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
900.742

> <PUBCHEM_SHAPE_VOLUME>
284.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$