9576957
  -OEChem-04192419493D

 24 25  0     0  0  0  0  0  0999 V2000
    3.4241   -1.5285   -0.3948 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288    2.6416   -0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    0.7880   -0.4016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -0.2337   -0.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    0.9135    0.3304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026   -1.3109    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926    0.4008   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -1.0152   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076   -0.2770    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    1.4646   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354    1.0304    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   -2.7275    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -0.1572   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405   -0.6297    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    0.6407    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -1.8276   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319   -0.5928    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2043    1.7842    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385   -2.9090    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718   -3.4505    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   -2.9367   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -1.0593   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275   -1.0585    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466    1.4134    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9576957

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 0.56
11 -0.14
12 0.14
13 0.46
14 -0.11
15 0.08
16 0.15
17 0.15
18 0.15
2 -0.57
22 0.4
23 0.15
24 0.15
3 -0.49
4 -0.44
5 -0.57
6 -0.14
7 0.44
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
3 4 5 13 cation
5 1 5 13 14 15 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
009221FD00000002

> <PUBCHEM_MMFF94_ENERGY>
31.1577

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342453703999063380
10616163 171 18410576193013288726
11132069 177 18408605850800590557
11615757 297 16774077397151503058
12251169 10 18409449167893047284
12500047 106 18264202513400696044
13214271 11 18272086123572647759
14289901 80 18335423473995755520
14866123 147 16472352375769884746
15042514 8 18335991934745859835
15219456 202 18130228159933442662
15653759 3 18413669110705569560
17804303 29 18412269414949208868
17834072 33 18186809106146283724
17834074 16 18412265000034207742
19050596 39 18410292527750307024
200 152 17560791135332169133
20279233 1 18273219676963668166
20281475 54 18259702281597430302
20361792 2 16515406269999471534
20510252 161 18271245998058156193
20645477 56 18337393721281043845
20645477 70 17059777689979644414
20871998 184 18273218625076579903
21065198 57 18340768152763080752
21065199 12 18342736317279108306
21637258 2 15936984058394233249
21650355 55 18410293648842324809
22485316 2 18334855013446422882
22943178 12 18272650104682294838
2297311 6 18342472434356573412
2306618 200 18201726124096280177
23402539 116 18343295973351173519
23557571 272 18272662241695474909
23559900 14 18341047433101167420
26918003 58 18272084981369913730
2838139 119 14619402793172364315
42 15 18409167684484540494
4214541 1 18411136892572021864
5104073 3 18413668011473530354
573450 72 18187635878312345338
69090 78 18343298137360796623
77779 3 18411983555322435906
9709674 26 18342742871051477806

> <PUBCHEM_SHAPE_MULTIPOLES>
291.73
9.13
2.24
0.69
7.65
0.31
-0.01
1.77
-1.35
-2.24
-0.03
0.16
0.03
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.983

> <PUBCHEM_SHAPE_VOLUME>
166.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$