4911
 OpenBabel05082101303D

 38 38  0  0  0  0  0  0  0  0999 V2000
   -1.2166    1.0998    1.0930 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    0.5218    2.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574    2.5326    0.9100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858   -1.1741   -1.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920    0.0137    0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    0.2740   -0.0757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    0.9953   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886   -1.1614   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    1.0933   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -2.0367    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320    0.6682    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6770   -0.2844   -1.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -3.5126    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    1.4732   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -0.4648    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996    1.1331   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -0.8048    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055   -0.0059   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591   -0.3604   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    2.0110   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650    0.5101   -2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505   -1.4468   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -1.3922   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709    1.6797   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539    1.6222   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -1.7879    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645   -1.8814    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -1.0035   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524   -0.6632   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6724   -0.1941   -1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -3.8229   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301   -3.7253    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   -4.1221    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    2.3590   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -1.1000    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293    1.7618   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -1.6948    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -1.4076   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  4 19  1  0  0  0  0
  4 38  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4911

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.45
11 -0.01
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.09
19 0.63
2 -0.65
3 -0.65
34 0.15
35 0.15
36 0.15
37 0.15
38 0.5
4 -0.65
5 -0.57
6 -0.85
7 0.36
8 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 12 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 19 anion
6 11 14 15 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
0000132F0000000D

>  <PUBCHEM_MMFF94_ENERGY>
40.2035

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.673

>  <PUBCHEM_SHAPE_FINGERPRINT>
12363563 72 17346595304920956557
12596599 1 18335436663882409462
12596602 18 13614230469845738366
12714826 92 18262519311839313811
12788726 201 18200024024320242017
12892183 10 11455624196129994941
13296909 8 11383839276865443211
13544653 18 17203612588283832762
14115302 16 18408600383518466373
14251740 79 18410012130784423139
14289901 80 16559029364320607482
15163728 17 17535175658516527389
16752209 62 18270951346200610193
16945 1 18410852122991574128
18915476 22 17555441087819067025
19433438 15 17094962139330375422
19862831 5 18335417967388778548
200 152 17489582359538255300
20602899 9 18411980252540415475
20645476 183 18186791462072588767
20871999 31 18408595968492279743
23175994 123 18059853995818300157
23402539 116 18130786716056549365
23402655 69 17530677680394496748
23526113 38 17915158334322371233
23557571 272 18194383705467757913
23559900 14 18341607162003619152
25 1 16805597015169907097
4921388 177 18411146826420089775
56616090 284 18272360980363568375
57003041 14 18121223340402027851
81228 2 17917709063675683897
9709674 26 17988090989186801454

>  <PUBCHEM_SHAPE_MULTIPOLES>
366.4
8.76
2.41
1.61
5.88
1.8
-0.29
1.39
4.99
-2.59
-0.28
-0.72
-0.32
0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
726.381

>  <PUBCHEM_SHAPE_VOLUME>
217.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
