68546190
  -OEChem-04252414553D

 30 30  0     0  0  0  0  0  0999 V2000
   -0.7274    1.9713    0.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731   -0.6803   -0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434    0.6185   -1.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418    0.0601    0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -0.3328    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -0.2345    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -0.4965    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    0.7689    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -1.5511   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -1.9563    1.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    0.6521   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    0.1254   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003   -1.6679   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348   -0.5663   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    0.2536   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    3.0359    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    0.1494    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370   -0.2271    2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -2.4196   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -2.6183    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656   -2.1039    2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -2.2698    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    1.4702    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    0.3149   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -2.6194   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    3.9133    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    2.8199    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    3.3057   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998    0.1751   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192    0.7142   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68546190

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
23
20
19
17
9
22
14
8
10
21
11
13
12
24
7
18
16
3
5
4
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
11 -0.15
12 -0.14
13 -0.15
14 0.08
15 0.71
16 0.28
19 0.15
2 -0.53
23 0.15
24 0.15
25 0.15
29 0.45
3 -0.65
30 0.5
4 -0.57
5 0.03
6 -0.17
7 0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 15 anion
6 5 8 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0415EE8E00000001

> <PUBCHEM_MMFF94_ENERGY>
52.7952

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17754695508180314428
12119455 92 15502369080138295206
12236239 1 18186514406421942830
12553582 1 18270669974583059775
12592029 89 16153695540569695666
13380536 127 18339918208319958208
13538477 17 18336535045390649131
15375462 175 18201997698962486859
15375462 189 18333730243253090523
16752209 62 18342165623404615693
16945 1 18341347655293620606
17134986 127 17547868355827502949
18186145 218 17458914829051661950
20344682 1 17346601901811349596
20510252 161 18131069294871244137
20511035 2 17338139815853903031
20559304 39 18336812118210608442
20645476 183 18114176475774507271
20645477 70 17334757069958935167
20711985 344 18202002097167065289
21061003 4 14979687571710698102
22094290 60 18202009823718213716
22112679 90 18263638468399406392
228727 97 18334298681778998960
23402539 116 18272645744773524972
23557571 272 17846500327227188576
23559900 14 18060138709347843934
23598291 2 17971754363706228474
23598294 1 18341892931583460225
2748010 2 17984404494181272745
474 4 17531253893755476404
53812653 8 18339361864316349377
633830 44 17679049056981293380
6992083 37 17468180151155554690
7615 1 18116424843502777368
77492 1 18186798063136447442
81228 2 18272664432308332385
88987 49 18056748837004586840
9981440 41 17469045914137977160

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
6.31
2.17
1.42
1.18
1.25
0.2
-0.38
-2.24
-1.38
0.81
1.46
-0.24
-1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
633.586

> <PUBCHEM_SHAPE_VOLUME>
175.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$