60210722
  -OEChem-04232407433D

 33 34  0     1  0  0  0  0  0999 V2000
    2.3424    3.1638   -0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -0.2433    0.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -0.6125   -0.0888 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0168    2.0047    0.3519 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    1.4227    0.5521 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738    1.3537    0.3904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849    0.5392   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    1.1566    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -1.0529    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    1.6671   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105   -1.9041    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537    0.4787   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -0.9334   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210   -1.9696    0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -1.7306   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535   -2.7668    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279   -2.6473   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    2.0739    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    2.6949   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -2.7142    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -2.1170   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -1.9332    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600   -0.0234    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856    1.4807   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7716   -0.0657   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -0.2299   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720   -2.0688    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -1.6382   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -3.4798    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099   -3.2677   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    0.6054    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    0.4538    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899    1.7024    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60210722

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.14
11 0.37
12 0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.69
19 0.15
2 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.47
30 0.15
31 0.37
32 0.37
33 0.37
4 -0.51
5 -0.37
6 -0.8
7 -0.04
8 0.49
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0396BE2200000001

> <PUBCHEM_MMFF94_ENERGY>
80.05

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.498

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410854347805608649
10989021 7 18197494030525715433
11578080 2 17314773110466843006
11680986 33 18408891737231012171
12553582 1 17979080383785708435
12592029 89 18409447020108810288
13140716 1 18053100911423159409
15475509 8 17196034552403498973
15536298 74 18272368629204489001
16945 1 18194406584932636019
19591789 44 17979355583672677443
19868273 325 17835525920711842046
20600515 1 17479723923714573280
20645476 183 17755869962908436884
20645477 70 18341887464480209589
20671657 53 18124030131214731735
20691752 17 17968945158647046457
20905425 154 18271527507246834076
21501502 16 18271806783558926665
21524375 3 18197775711824477504
22112679 90 17692548718617547624
22344851 341 18411142458549022283
23366157 5 18187365410956966756
23419403 2 17617714011685099578
23557571 272 17697878077748900230
23559900 14 18340480054578021727
23728640 28 17836349816352317000
2748010 2 18336557096169581987
42630746 31 18412260640884917457
43471831 8 18265327494110508987
5262128 65 17915197727219195286
6138700 20 18411985733372028086
7364860 26 18341330011341264646
81228 2 17336191463700083426
81539 233 18336822086681963709

> <PUBCHEM_SHAPE_MULTIPOLES>
339.66
5.65
3.55
0.94
4.63
1.27
0.13
-0.04
0.71
-3.3
-0.36
-0.44
-0.38
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.774

> <PUBCHEM_SHAPE_VOLUME>
190.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$