9930667
  -OEChem-10091910073D

 33 34  0     1  0  0  0  0  0999 V2000
   -0.5002   -0.7721    2.5154 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    1.1255   -2.5989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -0.8525   -0.8163 S   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5319   -0.6673    1.3661 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7361    0.9972   -0.0093 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5823   -1.0315   -0.7771 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997   -2.3186   -1.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647    0.2812   -0.1033 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    1.4302    0.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -1.8902   -0.9440 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482    3.0671    0.6414 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -0.6718   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980   -0.1078   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    0.1672   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572    1.1861    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227   -0.3100    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    0.5290   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -0.0633    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -0.7519    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112   -0.4251    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9902    0.4137   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036   -1.3668    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793   -0.1870    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857    2.2190    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037    0.2949    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -1.2687    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803   -0.7973    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    0.6936   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -2.5972   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -2.1668   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690   -2.4275    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0648   -0.8612    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509   -1.2858    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  2  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  1  0  0  0  0
  6 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 24  3  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9930667

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.88
11 -0.56
12 -0.07
13 0.01
14 -0.02
15 0.31
16 0.18
17 0.18
18 -0.14
19 0.19
2 -0.18
20 -0.15
21 -0.15
23 1.16
24 0.54
27 0.15
28 0.15
29 0.4
3 0.3
30 0.4
4 -0.34
5 -0.34
6 -0.34
7 -0.5
8 0.59
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 cation
1 10 donor
1 11 acceptor
1 7 acceptor
1 9 acceptor
5 8 9 12 13 15 rings
6 14 16 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
009787AB00000001

> <PUBCHEM_MMFF94_ENERGY>
60.7782

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18114194007835926770
11796584 16 17240492390323871714
12166972 35 17775568620332111722
12236239 1 16988565697149379446
12403259 118 17703796881573605609
12403259 415 17749096786223034116
12596602 18 16773794779497889230
12616971 3 18060695113069726676
13140716 1 18199742704405224826
13533116 47 17775568637427669074
13544592 145 17967253117362019232
13583140 156 17772757310501596969
13782708 43 18187363224892966418
15342168 16 18197217172824179164
15475509 35 17458894973612980042
16752209 62 16298380240966310869
1813 80 17559131891092829702
18222031 100 18059868216681877262
18785283 64 18410572933612827980
192875 21 17846786208665999192
200 152 18060421292115010283
20600515 1 17023745770240225205
20645477 70 18412545418601665150
23402539 116 17385723573858413847
23557571 272 17530964648766248221
23559900 14 17168152273315528588
25147074 1 17845358020507956054
3286 77 18410296895547586908
4340502 62 17917714617010309759
4409770 3 15251079756032361212
465052 167 18334858308071590818
474 4 17630322176098687248
5104073 3 18270403909511021411
59755656 215 16877935006242810843
67856867 119 17917704747085520176
7495541 125 18187367631892856940
77492 1 16988566809593550804

> <PUBCHEM_SHAPE_MULTIPOLES>
453.88
12.55
1.98
1.72
2.29
0.77
0.11
-3.66
-0.86
-1.98
-0.36
-0.5
0.04
2.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.974

> <PUBCHEM_SHAPE_VOLUME>
265.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$