61954
  -OEChem-10261508423D

 27 27  0     0  0  0  0  0  0999 V2000
   -0.5582    0.0532    0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724    0.5377   -1.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    0.1745    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474   -1.2690    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135    1.1188   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568    0.2887   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759    0.1364    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -0.9935    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    1.3629    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.8927   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -2.3163   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329    1.4636    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    0.3358   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.4798    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -1.3794    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -1.9410    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610   -1.6067   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180    1.0852    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525    2.1515   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931    0.8561   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    2.2409    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908   -1.7617   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052   -2.5363    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -2.3216   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415   -3.1331   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    2.4201    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459    0.4145   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61954

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
23
26
8
20
7
24
25
21
9
18
16
13
1
17
19
12
22
3
27
11
10
14
15
4
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 -0.15
11 0.14
12 -0.15
13 -0.15
2 -0.57
21 0.15
22 0.15
26 0.15
27 0.15
3 0.06
6 0.66
7 0.08
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 4 5 hydrophobe
6 7 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0000F20200000002

> <PUBCHEM_MMFF94_ENERGY>
32.5494

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408601465866159433
11031198 65 18410297995001114332
11471102 20 18340484478372925828
12500047 106 18335135354846984733
12897270 3 18410012117540357417
12932764 1 17676763184949325665
14251717 144 18413386527411090079
14325111 11 18411138069013252929
14415576 193 18335424560153268820
14911166 2 18342188769415942764
14993402 34 16774075163679091509
15219456 202 18407760330864755747
15775835 57 18409731776646126646
16945 1 18340771425090362482
17844478 74 18260834803900640617
18175812 5 18259705609711580135
18186145 218 18272943729683694328
190213 19 17560803229548591793
19422 9 17704360973956314791
20201158 50 18337392638833019851
20279233 1 18333448733863744251
20645477 70 18201155451828681199
21501502 16 18334570209843749163
21730867 7 18408603647577293750
23402539 116 17385436626998194964
23402655 69 18342739602507278397
23557571 272 17530683195617613311
25 1 18410857629165787120
2748010 2 18197508526462495074
2871803 45 18338790243178086943
3060560 45 18341327821087318214
3248919 1 18341883066080335313
528886 8 18341609321918163440
74978 22 15769481127844344593
77492 1 17275391984020079241
8030462 33 17703785882320265057
81228 2 17545023262200638290
8272917 22 17986679169191282247
93112 12 18411980230912403165

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.16
1.77
0.84
3.32
0.69
-0.09
-1.06
-0.49
-0.43
0.03
0.14
-0.09
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
523.907

> <PUBCHEM_SHAPE_VOLUME>
148.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
