70192475
  -OEChem-04262412553D

 39 41  0     0  0  0  0  0  0999 V2000
   -2.4649   -2.5756    0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814   -0.5627    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    2.1118    0.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    2.7435    0.1296 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368    4.3671    0.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579    0.4214    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    0.8250    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866   -0.1033    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    1.4482    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456   -0.9295    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.5836   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956   -1.2657    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600    1.0833    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536   -0.2579    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -0.5156    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -1.4765   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    3.0049    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -0.1638   -2.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -1.4086    1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -1.8891    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   -3.5449    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0256   -0.7283   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321   -1.6839    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    1.8592    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -0.1512    2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -1.8617   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   -0.5002   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    0.9244   -2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -0.5936   -3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043   -1.7299    2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0631   -2.5845    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    5.0775    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    4.6154    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -3.5011   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018   -3.4697    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -4.5312    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0753   -0.9753   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -1.5463   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791    0.1996   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  2  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  2  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70192475

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.15
11 -0.14
12 0.08
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 0.72
18 0.14
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.62
30 0.15
31 0.15
32 0.4
33 0.4
4 -0.62
5 -0.9
7 0.31
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
4 3 4 5 17 cation
6 3 4 6 7 9 17 rings
6 6 9 10 12 13 14 rings
6 8 11 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_CONFORMER_ID>
042F0D5B00000001

> <PUBCHEM_MMFF94_ENERGY>
95.311

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.632

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17979891850060250898
10967382 1 18338517542238631225
11578080 2 17532066381293510732
11582403 64 16040768863442106424
12236239 1 17677338204167381354
12363563 72 18412546487631796941
12553582 1 18339093634739581434
12788726 201 18262809454044021570
13083527 12 17763439000774471218
13140716 1 18338520871323926939
14022347 108 18267609955753917831
14115302 16 18041001747393614687
14178342 30 17985554346915218049
14223421 5 17833836345265907699
14790565 3 18051431568687714305
14863182 85 16821377558423780295
15848700 24 18343861113025850023
16752209 62 18261950730946163067
16945 1 18410862053277507675
17349148 13 17988646328595466839
1813 80 18272094881053383037
20028762 73 18202003270385065199
20369508 70 18335976558177202083
20510252 161 18126281939813628216
20600515 1 18342736308209197464
20645477 70 18196089065651578303
20905425 154 17908710874887295580
21197605 99 13940490135836350418
21421861 104 17760650660819732027
23184049 29 18337952401883745322
232386 152 18408604747305433246
23366157 5 17971752426396519829
23402539 116 18270953540781179439
23419403 2 17176817614669475868
23557571 272 18200600203131273388
23559900 14 18341329014908748130
2748010 2 18049165759190738971
3084891 72 18194118512880611043
3091708 16 9354786212205196904
314173 41 18409736195977836410
34934 24 18339079423003730036
350125 39 16825881660356784545
5902787 121 18410294756585262594
7364860 26 18197500838123258896
74978 22 18337957916859201627
77492 1 17460893795399674480
81228 2 18128554677197112448
9709674 26 18195243549726328679

> <PUBCHEM_SHAPE_MULTIPOLES>
426.07
7.35
3.76
1.23
2.17
2.65
0.56
-5.27
0.66
0.7
-0.47
-1.18
-0.31
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
938.991

> <PUBCHEM_SHAPE_VOLUME>
229.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$