70289502
  -OEChem-04232414113D

 46 46  0     0  0  0  0  0  0999 V2000
   -0.7332    2.7669    0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -2.3996    1.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671   -2.6511   -0.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    1.7309    0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -0.2669   -0.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    2.9484   -1.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    1.3475    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    2.3568   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219    0.2701   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710    3.4119    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -0.9222   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -1.3820   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376   -2.1004    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -1.0900   -1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    0.5129   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -2.5270    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729   -2.2353   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -1.5168   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    2.5954   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102    1.9103    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -3.6284    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170   -2.3178   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715    1.5190    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    1.6675    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.8840    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    1.8615    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    2.8545   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885    1.8325   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243    3.9446    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    4.1636   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323   -1.6488   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -0.5324   -2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -3.0858    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -1.2553   -2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3982    1.9056   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -3.7049    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147   -3.6591    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -4.4759    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322   -1.2339   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -2.7916   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086   -2.7240   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292    0.8226    2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    2.4013    2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442    1.0246    2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871    1.1700    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    1.9474   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  1  0  0  0  0
  4 35  1  0  0  0  0
  5 15  2  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  3  0  0  0
  9 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70289502

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
30
35
24
25
27
16
3
42
23
7
12
37
1
29
8
4
40
22
9
31
20
32
15
41
36
33
28
26
11
18
17
43
39
13
10
34
21
38
5
6
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 0.28
11 -0.18
12 0.03
13 0.08
14 -0.15
15 0.71
16 -0.15
17 0.08
18 -0.15
19 0.71
2 -0.36
20 -0.12
21 0.28
22 0.28
23 0.14
24 -0.3
3 -0.36
31 0.15
32 0.15
33 0.15
34 0.15
35 0.5
4 -0.65
45 0.15
46 0.15
5 -0.57
6 -0.57
7 0.14
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 4 5 15 anion
6 12 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0430885E00000002

> <PUBCHEM_MMFF94_ENERGY>
73.5492

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18053960720461817812
1100329 8 18411705404171059497
11578080 2 16085604765341361332
12156800 1 18053065610764687481
12293681 4 18049160274443934994
12422481 6 18055662700427074115
12633257 1 16964645546741127817
12788726 201 18265049318402164560
13140716 1 18340476838159298152
14117953 113 17476630989548895997
14251751 93 18412830157547896384
14866123 147 18192427477452524434
17357779 13 18129090307005988837
17492 54 18338504250058928221
19591789 44 17762627187937082798
19930381 70 16539887222815147703
20600515 1 17464518073302971692
21041028 32 18052260879610931695
21236236 1 18270684281214061700
23419403 2 17059483175134056920
238 59 17760915248106152717
2818148 4 18337944585048788218
3052486 1 18337382824980435256
469060 322 17822288019920262493
6438718 38 18059584623584617868
81228 2 18267582597276713048

> <PUBCHEM_SHAPE_MULTIPOLES>
458.69
6.78
5.01
1.5
2.53
0.04
0.38
1.28
-0.86
-2.13
0.87
-0.6
-0.64
-1.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
939.936

> <PUBCHEM_SHAPE_VOLUME>
263.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$