365394
  -OEChem-10101914563D

 25 26  0     0  0  0  0  0  0999 V2000
   -5.3311    0.3782    1.2814 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -0.8676   -1.4838 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -1.7755    0.9286 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9951   -2.3434   -0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   -1.4771    0.2440 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2540    0.3018   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -0.1039    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -0.5141   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    1.6585   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    0.8472    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -0.6658    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -0.0874   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547    2.6094   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604    2.2038    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -0.3900    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853    0.1885   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234    0.0373    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    2.0041   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    0.5764    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -1.0038    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    0.0366   -2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    3.6659   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857    2.9448    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328   -0.5136    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214    0.5209   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
365394

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
5
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 0.15
19 0.15
2 -0.2
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.52
4 -0.52
5 0.91
6 0.1
7 0.13
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 3 anion
1 4 acceptor
6 6 7 9 10 13 14 rings
6 8 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0005935200000001

> <PUBCHEM_MMFF94_ENERGY>
57.3276

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18041563671065837701
10382601 240 18337379544021124840
10498660 4 15410621406216441225
10980938 120 18339353167039373052
1100329 8 14440681025903912705
11086676 242 18343016649731214576
11471102 22 18334284396981575140
11640471 11 17703508908210869549
12633257 1 17823128085237075400
12824470 246 16808407268607454138
13134695 92 18337100194710288988
13583140 156 18336824312092103967
13675066 3 17967816046552727861
14251764 38 18199756830495419081
15527383 91 18410856534365838650
15653759 3 17603583036821157877
15775835 57 17775005747029017017
16752209 62 14490459916419620207
16945 1 18409724101655671780
17357990 137 17704081715061351276
17804303 29 16950565454681600959
1813 80 17772207318586321286
18186145 218 18343304773206432495
19049666 15 17823400622497528189
20388580 30 10881664819937291776
20645477 70 18263625351374099391
20715895 44 17700139794969276113
21041028 32 18339079268232296888
21503847 285 18131363998304898228
21665062 11 18413110584278786832
22854114 111 18342178903222065741
23175994 123 18189895318699042918
23184049 59 18341890775124709999
23559900 14 17095246916857465991
2748010 2 18123160461047186836
2838139 119 15265352942355331240
31174 14 18333737931070359893
3286 77 18187090533646121823
3472631 163 15697990847494006257
4409770 3 15609661245732457575
474 4 18271526506582647065
49207404 50 18117572918684524043
6049 1 17748821908532192693
7615 1 17774426283116006741
77492 1 17775276205361651879
81228 2 17688027518625641820
8272917 22 18412832386351014871

> <PUBCHEM_SHAPE_MULTIPOLES>
338.85
8.16
2.11
1.38
7.39
0.34
0.15
1.01
-3.45
-3.08
-0.09
0.86
-0.13
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
706.621

> <PUBCHEM_SHAPE_VOLUME>
193.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$