65400696
  -OEChem-04262413553D

 30 30  0     1  0  0  0  0  0999 V2000
    0.8505   -1.9278    1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -2.0415   -1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    0.0517    0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1237    0.1819    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    0.8468    0.2243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3840    0.6183   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    0.4694   -1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    0.7885    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -1.4072   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302    0.4206    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    0.6221   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    1.3772    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    0.7929    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603   -0.7948    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493    1.9362    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    0.1278   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    1.6865   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    1.1237   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -0.5652   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    0.4292    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    1.8565    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665   -0.6615    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862    0.9138    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186    0.6898    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.4319   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    0.9960   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    2.4487    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619    1.2479   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315    1.0095    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -2.8776    1.0449 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  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  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>
65400696

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
3 0.06
30 0.5
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
03E5EF7800000001

> <PUBCHEM_MMFF94_ENERGY>
23.0207

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409729526236270214
10219947 1 17968100832395537085
10702982 57 18060418053314010967
10922049 32 18341904016688101500
12119455 92 18260257568743665476
12326174 3 18194119620750396146
12346645 44 18342460330901590177
12423570 1 11274151601667671845
13024252 1 14708029107816811484
13839132 238 16734657577165171709
14943859 89 17632580473970569824
15219456 202 17750227024131033509
15775835 57 18411134766431451940
16945 1 17894628175413939901
18186145 218 18202281416223511852
18380122 1 17676768686755140981
19873495 37 17632861944704976517
201361 129 18057901151139647977
20379382 53 18125164822961684453
20645477 56 18188768491739004636
20653085 51 16845012441225541768
21028194 46 18408324393199213676
21061003 4 17759238496778332282
21524375 3 18411418444694795528
23235685 24 18411418431609524528
23419403 2 17621374221570001310
2748010 2 17169268127151467069
3250762 1 17536017875163477525
366044 4 18272091629884251232
430814 3 18201998832728169604
5084963 1 18334852878599665980
528862 383 18339921506849735482
528886 8 15769779048008381501
81228 2 17688013632716922634
81539 233 18335422343986742461

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.61
1.64
1.21
0.74
1.11
0.18
-2.69
-0.75
0.77
0.02
-0.36
0.11
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
468.4

> <PUBCHEM_SHAPE_VOLUME>
142.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$