54706886
  -OEChem-04182401123D

 34 37  0     0  0  0  0  0  0999 V2000
   -1.1778    2.3898    0.0340 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284    1.9507    0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -2.7515   -0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    2.2977    0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517   -1.4384   -0.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -0.5594    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.0726    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.1626   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -2.6766    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9779   -0.5136   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078   -1.9871   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047    0.1898    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    1.5510   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -0.1648    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    1.5792    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    0.9254    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388    2.3573   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548    0.8138    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -1.6384   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896   -0.4149   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -2.4370    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -2.4352   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -2.5710    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -3.7503    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621   -0.0297   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -0.4242    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749   -2.4656   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -2.0878   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489    2.2226   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    3.4265    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    2.0847    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -2.2418   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0628   -0.5726   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637    1.6834    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 34  1  0  0  0  0
  3 19  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54706886

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 0.14
13 0.17
14 0.06
15 0.3
16 -0.01
17 0.14
18 0.12
19 0.62
2 -0.53
20 -0.14
3 -0.57
32 0.37
33 0.15
34 0.45
4 -0.57
5 -0.49
6 -0.14
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
5 1 12 14 15 16 rings
6 4 6 8 12 13 15 rings
6 5 14 16 18 19 20 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
105

> <PUBCHEM_CONFORMER_ID>
0342C2C600000001

> <PUBCHEM_MMFF94_ENERGY>
45.3108

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.761

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409727369962422341
10616163 171 18412827997010827311
10967382 1 18266458908987474506
1100329 8 16392116588199857539
11578080 2 17314492761140946052
116883 192 18126007066117040820
12553582 1 18193551160475493730
12596599 1 17987536856495458658
12788726 201 17489036937837480377
12839892 36 18266720550169092794
13140716 1 18411697668871071546
13533116 47 18271801354904582031
138480 1 18410575072327257932
14178342 30 18339066194283256920
14223421 5 18410008844785820932
14787075 74 17483958555283988896
14790565 3 18049167966688865580
14866123 147 16974497171163176130
15042514 8 17472694724825779986
15099037 51 18193834847755637077
15196674 1 18410856585414900597
15442244 35 18339361851220567825
15536298 74 18413670218791288008
16945 1 18337950078380375492
17492 89 18410856589779316659
17804303 29 18339928099814296077
1813 80 17313107444819203413
18186145 218 17748822999327115927
19141452 34 18339925913934450593
19591789 44 16968304193151853971
200 152 18059566967285358589
20281475 54 18411700993313005833
20645477 70 18341892995654535127
20691752 17 17530678818608133936
20905425 154 18341899614425822604
21267235 1 18410865351659806307
21421861 104 18042399141062920264
21501502 16 18409730672660085849
21618674 54 18410290349927639869
21634736 98 18410013213131876134
221490 88 18409174332951873298
22393880 68 18340496637778723724
23184049 29 18339361859894885438
2334 1 18338797939104677898
23366157 5 18113900459790419628
23463225 33 18411136905113987006
23559900 14 18341325596610652696
2748010 2 18337672039361540980
2871803 45 18337385075575057151
335352 9 18266741273017238557
34934 24 18338229375660649280
350125 39 18337958861562420900
4214541 1 18411138009179070797
4409770 3 16960966602973713348
5104073 3 18411419522610144921
543358 83 18338803308135590320
58051976 100 18410857624860355031
633830 44 17022908947164790957
7364860 26 18412825776934494448
7832392 63 18410853231214267017
8809292 202 18334580118127540227
9709674 26 18335987566004691875

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
8.05
3.29
0.62
1.96
0.35
0
1.55
-0.27
-0.85
0.05
-0.09
0.03
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.101

> <PUBCHEM_SHAPE_VOLUME>
213.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$