53477688
  -OEChem-03232312333D

 41 44  0     1  0  0  0  0  0999 V2000
   -4.8498    1.0622   -0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858   -1.1810    1.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857    0.1565    0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135   -0.7201   -0.5014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2783   -0.6783   -0.6238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4669    0.6855   -0.6285 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3806    0.3569    0.3206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7458    1.7461    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    1.7439    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513   -1.3410    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -2.0537   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    0.4208   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    0.3080    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    1.1192   -2.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -2.0130   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437   -0.7922    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -0.8272   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868    1.3548    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -0.8581   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819    1.3070    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270    0.2039    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -1.3511   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -0.3774   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393    0.0920    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370    2.7445   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    1.5942    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    2.5022    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    2.0661   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103   -1.0078    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -2.4324    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -2.8203   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -2.3478    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966    0.3950   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252    2.0820   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    1.2221   -2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -1.9723   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -2.9435   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    2.2255    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -1.7270   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571    2.1354    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610   -0.6824   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  2  0  0  0  0
  3 21  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477688

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
9
7
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.06
12 0.51
13 -0.14
15 0.14
16 0.51
17 -0.14
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.08
3 -0.53
38 0.15
39 0.15
40 0.15
41 0.45
6 0.06
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
5 4 6 10 12 16 rings
6 13 17 18 19 20 21 rings
6 4 5 6 7 8 9 rings
6 5 7 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
81

> <PUBCHEM_CONFORMER_ID>
0330013800000001

> <PUBCHEM_MMFF94_ENERGY>
58.0657

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.723

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18337662127537352240
11132069 177 18334297582589111507
11315181 36 9079117769823356182
11471102 20 18202561757244070502
11578080 2 16952803944191488326
12011746 2 18413386523110835157
12236239 1 14706929532033473519
12403259 415 18413103992094636416
12403814 3 18040712589152512741
12596602 18 16225768553603655628
128620 24 17894351077214502204
13140716 1 18127409175534375466
13214271 11 18411136944259303151
13224815 77 18341606005992427238
13402501 40 18410295821615819835
13583140 156 17387104590490650516
13675066 3 18410293635461446784
14289901 80 16877943802377627700
14341114 176 18334863814050638330
14386348 63 18408606950517946675
15099037 37 17967813864287237911
15196674 1 18342735260564062068
15219456 202 18411702071465835179
15309172 13 18130790074673248847
15375358 24 18410008819306160947
15653759 3 18260550030230732683
16945 1 18201707414865252022
16988056 13 13856246954552311133
18186145 218 17917989508017952614
19784866 170 18410013217289414057
200 152 17561075899810781513
20645477 70 17987793008249839302
21033648 29 18341314652760273752
21267235 1 18342184358326260874
21682296 61 17772761472668441638
221490 88 18198350546327284766
22182313 1 18338801121770494246
22854114 59 18343022198401712626
23402539 116 18335133215383792934
23493267 7 18041548166059929912
23557571 272 17822571612221034469
23559900 14 18115029589249321190
26918003 58 18408602552239509016
2748010 2 18411415081497766284
296302 2 18201720647754403943
335352 9 18272086094072249286
34934 24 18412258403080498711
350125 39 18341615932342830536
5104073 3 18268991999347413722
59755656 215 18411142407347388654
602551 16 17386012809572172138
633830 44 17489591203313722196
9709674 26 18270120084965549367

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
9.95
1.93
1.14
5
0.24
0.26
-0.96
-1.86
-0.01
0.06
-1.08
-0.02
1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
914.315

> <PUBCHEM_SHAPE_VOLUME>
221.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$