65194741
  -OEChem-04252421243D

 33 33  0     0  0  0  0  0  0999 V2000
    1.7655    1.5573    1.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551    2.0427   -0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877   -0.2856   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -1.2071    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -1.1052   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -1.4540    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -0.4603   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.1036    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -0.0666    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    1.2174   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148    0.6875   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    0.5209    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015   -1.5506   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222   -2.1161    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   -0.7720    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -0.5449   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -1.9780   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   -2.4702    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759   -0.7446    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629   -1.5207   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    0.0521   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    1.1738    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -0.3673    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    1.7434   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299    0.2585   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    0.6453   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098    0.0016    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    1.5839    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162    0.4307    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -2.1307    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -1.9960   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860   -1.6757   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    2.5091    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65194741

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.67
2 -0.57
3 0.05
33 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 10 anion
4 3 4 5 6 rings
4 9 11 12 13 hydrophobe

> <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>
03E2CAF500000002

> <PUBCHEM_MMFF94_ENERGY>
31.081

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17988353772381521526
12251169 10 18343026558189189499
124424 183 18042396929044096367
12932764 1 18113903749577210311
13296908 3 18186519917112780063
14144814 61 18342177722132511091
15775835 57 18201165450301542833
16945 1 18339361842614899903
17041 49 18270966734625216353
17041 50 18336546006205035676
18186145 218 18408603647983560043
19973954 147 18334010597111643397
20339313 130 18340218396648564412
20559304 39 17847065488518704203
20645477 70 18409163325198678663
20653091 64 18410577288313611328
20671657 1 18338804545107498084
20715346 28 17603586344072459405
21130352 189 18335693893294214052
21501502 16 18341056319209388643
21524375 3 17904765836121234604
21730867 7 18261113018875691959
2255824 54 18334864938931305574
230 275 18335414711803672000
23552423 10 18335139829849622047
3248919 1 17989485212817138567
6049 1 17749393663379625533
7364860 26 18131070476113610392
74978 22 18408602539734304703
8030462 33 17846216700202603189
81228 2 17762900961810617256

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.73
1.75
1.21
3.35
0.41
-0.05
-0.91
-0.28
-0.99
0.02
0.18
0.19
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.481

> <PUBCHEM_SHAPE_VOLUME>
154.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$