60712
  -OEChem-04242403443D

 30 32  0     0  0  0  0  0  0999 V2000
    1.6006    4.6123    0.0185 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087    0.1349    0.6159 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993   -2.7071    0.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -0.0580    2.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -1.9485   -0.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -1.2894   -0.0158 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -3.5594   -0.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335    0.7306    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    0.1001   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986   -0.2837    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.4928    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    2.1396    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422    0.8663   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -0.1283    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    2.8928   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    2.2620   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -2.2729   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -0.0478    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -0.1041   -1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448    0.0090   -1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727    0.1445   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    2.6304    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735    0.4092   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    2.8463   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -2.6082    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447   -0.2181   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951   -0.0080   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301   -4.3410   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -3.8109    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280    0.2487   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 20 27  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60712

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
38
32
34
3
6
20
36
33
19
5
37
7
4
24
1
30
21
16
15
22
14
23
18
25
13
31
12
35
29
8
9
27
17
26
11
10
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.09
11 -0.09
12 -0.15
13 -0.15
14 0.74
15 0.18
16 -0.15
17 0.64
18 -0.05
19 -0.15
2 -0.08
20 -0.15
21 -0.11
22 0.15
23 0.15
24 0.15
25 0.45
26 0.15
27 0.15
28 0.37
29 0.37
3 -0.51
30 0.15
4 -0.57
5 -0.57
6 0.29
7 -0.8
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 donor
5 2 18 19 20 21 rings
5 6 8 9 10 11 rings
6 8 9 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000ED2800000002

> <PUBCHEM_MMFF94_ENERGY>
54.2748

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.621

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17612916915335824309
10411042 1 18122068606739847122
10693767 8 18131356293513761638
10930396 42 18045186455528701138
10967382 1 18338812168874694136
11582403 64 17464218958695551449
11725454 13 17605534742927515929
12173636 292 17618509117421485949
12236239 1 17775568607199458451
12553582 1 18194980542924589026
12730499 353 18263084469590158091
13009979 54 17560526097016302803
13134695 92 18337388240812681390
13140716 1 18050011283574769184
13583140 156 17388244908360561672
13911987 19 18189638084992875350
15502722 9 18411412955826649183
16945 1 18339376256873337536
17134986 127 18193273228920564412
17539 30 17619343208865616318
17818456 19 17272301137013524289
1813 80 17914625964003730990
18186145 218 18339924943156109005
18219364 16 18119824748151659993
19591789 44 16320910011656254112
19930381 70 18265614480168992365
20645477 70 18407761451645582699
20671657 53 18197773311006532431
21304303 282 16833144463070980948
21524375 3 17900535988839476968
21639500 275 18410574032565078401
22112679 90 17417542310694679713
221357 26 18263353699694664941
2255824 54 18342455967082604367
22620623 9 17408256767811281254
22907989 373 16752685586394827636
23114952 82 18260265243923992437
2334 1 17619642710010245104
23402539 116 18124597475189267822
23419403 2 17897194427131858163
23557571 272 13829863382890726931
23559900 14 18411416241212873650
23598291 2 18059298656451936401
238 59 18337940311740536005
25 1 18336827605757188837
2748010 2 17833566952132453472
3060560 45 18339356478374924804
350125 39 17760945329951273736
3886686 26 17550921013198660464
474 4 18269271446825850849
5281201 14 18335695014887268573
5969126 39 18052252896095488262
6287921 2 18115592702754222781
633830 44 17842586168410666281
7471813 234 18199459991707591836
77492 1 17703796899022064579
7832392 63 18050843321893253977
81228 2 17686621238884987256
84936 182 18058447775912276161
9981440 41 17836633493935529449

> <PUBCHEM_SHAPE_MULTIPOLES>
410.32
7.06
4.02
1.28
7.59
1.25
-0.11
1.05
2.45
-6.19
0.16
1.47
-0.01
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.204

> <PUBCHEM_SHAPE_VOLUME>
226.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$