34192
  -OEChem-05112409113D

 32 32  0     0  0  0  0  0  0999 V2000
   -6.1279    0.6992    0.4807 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    0.2744    0.1404 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799   -1.5557   -0.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    0.2085    0.0623 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852   -0.2839   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058    1.4751    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794   -0.4872   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219   -1.1685    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582    2.6520   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -0.9335   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.5235   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283    0.2445   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -0.9188    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    0.6242   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -0.5393    1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957    0.2324    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275   -0.8736   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4559    0.5607   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    1.5201    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    1.5511    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033   -0.6165    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -2.0264    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150   -1.5468    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    2.6660   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730    2.6199   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384    3.5934    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -1.9093   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734   -1.0637   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356    0.5560   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -1.5191    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    1.2254   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080   -0.8520    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34192

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
5
27
23
28
24
12
7
11
10
2
9
26
8
25
29
16
20
14
13
19
22
15
21
17
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.37
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
2 -0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.66
5 0.3
6 0.3
7 0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000859000000001

> <PUBCHEM_MMFF94_ENERGY>
28.0409

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 8502366754612827878
11405975 8 18335419101465886210
12236239 1 16702018656404948703
12616971 3 18060132158810730037
13533116 47 17604139329607049507
13675066 3 17967813872671574022
14251718 22 12031781470238984323
14341114 176 17967816046215254180
15342168 16 18271530900413377381
17834072 33 18060136587407334751
18186145 218 18341896328997425974
18222031 100 15285636642142473935
19433438 15 17775279491022325733
19433438 28 17967247594155597093
20279233 1 18335708225753269359
20645477 56 18186801370736051639
20645477 70 18129665188268353982
212847 35 18131070458939367000
2297311 6 16878229666652815615
23402539 116 14692280734363993957
23503953 91 18131062766768880202
23532345 1 18343305872375331039
23557571 272 17095521747461611183
23559900 14 17530688710055200518
26918003 58 18411420604820629075
2838139 119 18200586996355550565
300161 21 16343697699558625831
351380 180 18410853256825782784
351380 3 13551191086793630489
42 15 17385723578047989698
474 4 17989211442716487783
5104073 3 18339639056989315378
542803 24 17676209078275609526
633830 44 18261666077704157254
9971528 1 17418377974519255382

> <PUBCHEM_SHAPE_MULTIPOLES>
324.14
13.27
1.63
1.08
2.08
0.94
0.01
1.41
-2.63
-2.21
-0.06
0.5
-0.09
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.246

> <PUBCHEM_SHAPE_VOLUME>
199.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$