444664
  -OEChem-05102404013D

 37 37  0     1  0  0  0  0  0999 V2000
   -0.8274    0.9799    1.5087 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -1.3741   -1.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498   -1.9160   -1.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    2.4463    0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.8407    0.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    1.5714   -1.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -0.4585   -0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201    1.1314    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2909    0.6557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8171   -0.1722   -0.6689 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6246    0.1210    0.5869 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5674   -1.0054    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222    2.3589   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405    1.3166    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -1.3863   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    1.4262   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -2.2800    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0532   -0.6276    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378   -1.2038    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -0.0182   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    0.3435    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833   -1.3900   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008    2.5642   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304    3.2614   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    2.2342   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    1.3173   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353    0.5246    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457    2.2715    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -2.7549    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -3.0377    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515   -2.0794    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245    0.2275   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592   -1.4483   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237   -0.3719    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035   -0.6076   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -2.7101   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    3.2810    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444664

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.46
10 0.33
11 0.06
12 0.28
15 0.66
16 0.66
2 -0.68
22 0.36
3 -0.65
35 0.4
36 0.5
37 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.9
8 0.23
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 12 17 18 hydrophobe
3 3 5 15 anion
3 4 6 16 anion
3 8 13 14 hydrophobe
5 1 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0006C8F800000001

> <PUBCHEM_MMFF94_ENERGY>
52.9036

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.092

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18412536617712827466
11806522 49 18339918324864492550
12251169 10 18340492175123138401
12932764 1 18260831445062012040
13140716 1 18410579483047317449
13296908 3 18060419075970180686
14115302 16 18130791114224204657
14178342 30 18339344280662620554
14223421 5 18339920536234625496
14965852 173 18409448068070124603
15001771 113 18411135844320472353
15375462 189 18115307761533084666
15775835 57 18261962825384002096
16945 1 18195517108692957185
18186145 218 17603853546967959807
20525323 117 18266456688642538785
21069387 34 16485835892533883797
21501502 16 18412828014269577297
22802520 49 18410577314004482265
2334 1 18337956812957485545
23402539 116 18114745924440565698
23419403 2 17046194391432429897
23552423 10 18408322211202586771
23557571 272 17632859736907254178
23558518 356 18188778356650434747
23559900 14 17845366653608849234
23598291 2 18411146826456941853
2748010 2 18337668715062135165
296302 2 16773221904090668752
298252 57 17683235868258364729
3060560 45 17758657968025019557
34934 24 18265329513172380024
45790113 53 18192152603412799041
589210 1 18410853269731985129
69090 78 18338796694097100521
6992083 37 18194404385613903512
7364860 26 18271523199573977680
74978 22 18339640044826446569
7832392 63 18337952285935634416
81228 2 18335411401006398697
9939556 21 18410577262391034545

> <PUBCHEM_SHAPE_MULTIPOLES>
339.95
5.69
2.56
1.21
1.2
0.16
0.04
-1.51
-0.06
-0.44
-0.12
-0.15
0.01
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.255

> <PUBCHEM_SHAPE_VOLUME>
204.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$