65402919
  -OEChem-04192418423D

 33 33  0     1  0  0  0  0  0999 V2000
    0.6457   -1.8692    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073   -2.0220   -1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441    0.0773    0.1430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3801    0.1869    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864    0.8127    0.2029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5962    0.6155   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    0.4274   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    0.8523    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    0.3483    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -1.3736    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    0.3550    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    0.4486   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    1.1411    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    0.8154    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.7940    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332    1.9052    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    0.1189   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786    1.6869   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.0601   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -0.6169   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    0.7533    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    1.9272    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -0.6919    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    0.6315    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346    0.8208   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -0.7314    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    1.4273   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -0.3326   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    0.3215   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    2.2044    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171    0.7695    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    1.0520    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040   -2.8134    1.1489 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  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 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
 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>
65402919

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.66
2 -0.57
3 0.06
33 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03E5F82700000001

> <PUBCHEM_MMFF94_ENERGY>
34.2813

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337104571250353790
10130415 120 12895078383579746837
10219947 1 17749115499664418357
10922049 32 18271813440235814098
11031198 65 18341337699575454029
11132069 177 17895194436950585849
12119455 92 18261097582737031693
12138202 97 17987512787767374236
12251169 10 15864067697939884936
12326174 3 18193835938097276298
12491281 212 16200164213004923480
13024252 1 15502915519963130504
13839132 238 16662038128532823269
14943859 89 17561362898120735721
14993402 34 17750244758061431581
15219456 202 17749943341672923553
15375462 478 16081081597647869276
15775835 57 18410567405504322240
16945 1 17967249810348042341
18175812 5 17821734956918233009
18186145 218 18131350808534438668
19873495 37 17561083626715384221
201361 129 17986968349033477433
20653085 51 16988293061231454640
21028194 46 18335138682966785952
21061003 4 17686898315425257771
21501502 16 17899133823967602769
23235685 24 18411698798431847353
23402539 116 17774992510277531336
23419403 2 17546505146166552762
276578 36 18409167701395313160
3250762 1 17464240643832233613
366044 4 18272651272639040666
4369600 1 17489004029275116745
5084963 1 18187367605912069364
528862 383 18339073774852898891
528886 8 16056878035232227365
81228 2 17830448745482407842

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.95
1.48
1.35
0.56
0.96
-0.28
-2.28
0.7
-0.44
0.11
-0.1
0.02
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
511.443

> <PUBCHEM_SHAPE_VOLUME>
153.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$