65194794
  -OEChem-04242403043D

 30 30  0     0  0  0  0  0  0999 V2000
    1.6075    1.8040    1.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    1.8149   -1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -0.2966    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660   -1.1720   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -1.1889    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -1.4975   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644   -0.4444    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    0.2528   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    1.2012   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374    0.0854    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045   -1.4002    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252    0.8413   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -0.6624   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -2.0512   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615   -2.0708    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630   -0.6899    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -0.8019   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -2.5217   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -1.5077    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -0.0139    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -0.1208   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    1.3269   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301    0.4860    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785   -1.8913   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754   -1.5280    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -1.9319    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960    0.4689   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8494    0.7339   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    1.9098   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450    2.7505    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2  9  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  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  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
M  END
> <PUBCHEM_COMPOUND_CID>
65194794

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
9
10
5
7
8
12
3
6
11
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
3 0.05
30 0.5
9 0.67

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
03E2CB2A00000001

> <PUBCHEM_MMFF94_ENERGY>
22.0683

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17917143905998068046
107287 299 18124331637908342043
12725867 57 18261104119967322212
12932764 1 17894633634781518867
13296908 3 18187649128613591723
13922767 16 18339632352724596817
14344429 50 18114184103256168358
14993402 34 18059861632154179750
16945 1 18189906313625215115
17041 50 18335703780419478477
18186145 218 18261105237107160069
18410436 195 18128815257495512112
19973954 147 18334860528295246181
20201158 50 18270681961483302959
20233049 118 17460307759474862981
20645477 70 18413387644709489039
20653091 64 18408611348559176760
20708731 107 18340497736984382998
20711985 344 17407414537192666622
21524375 3 17904205085048650396
21730867 7 18271805769461094921
230 275 18187359977997540673
23552423 10 18260831522746080139
2748010 2 18334858355036396211
3248919 1 17988926652462686091
7364860 26 18201720686498780440
74978 22 18334014960977497643
8030462 33 17203615878265704971
81228 2 17693669121124578664
93112 12 18334857199822082039

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.38
1.83
1.06
5.43
0.48
0.02
-0.81
0.49
-0.92
0.03
-0.41
0.08
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
459.807

> <PUBCHEM_SHAPE_VOLUME>
142.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$