71369388
  -OEChem-04232413053D

 27 29  0     0  0  0  0  0  0999 V2000
   -2.9430    3.2530   -0.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880   -0.2130    0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -0.4401   -1.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810   -0.6894    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713    0.3916   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    1.1597   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    1.5569   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027    0.2825   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -2.0995    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044   -1.0480    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -2.9078    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -2.3760    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    0.8948    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001    2.0109   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    0.7566    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898   -0.5526   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    0.0207   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    2.5790   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -2.5189    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940   -0.6119    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -3.9835    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   -3.0637    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759    1.4662    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944    1.5391   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408    1.2208    1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -1.1366   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942   -0.1006   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71369388

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.18
11 -0.15
12 -0.15
13 -0.15
14 0.59
15 -0.15
16 0.16
17 -0.15
18 0.15
19 0.15
2 0.33
20 0.15
21 0.15
22 0.15
23 0.15
24 0.06
25 0.15
26 0.15
27 0.15
3 -0.62
4 -0.2
5 -0.05
6 -0.24
7 -0.15
8 0.36
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
044102AC00000001

> <PUBCHEM_MMFF94_ENERGY>
41.4503

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.547

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268687521148455536
10608611 8 18271802454110657576
11322862 65 18337676312801285887
11833330 49 18262512723253914913
12173636 292 18337387132743098901
12236239 1 17385438843412348578
12500047 106 18338515244763534612
12532896 13 18339358540032839277
12553582 1 17977677724628741591
12730499 353 17904767679132099133
13140716 1 18120097444684527707
13544592 145 18127138476693699862
14178342 30 18262223483134322722
15042514 8 18335708303463743923
15219456 202 18060137661133269336
15885798 251 18192720170540648051
16752209 62 18334847342534696459
16945 1 18336548321382519731
1741750 31 18339358544101161193
17804303 29 18341055227997486762
18186145 218 18130512916244172208
19049666 15 18201725011741928410
19141452 34 17915467297085228903
19591789 44 18050009887530620721
200 152 16845570945834843207
20510252 161 18342738537444982177
20524608 308 18411699880847826467
20645477 56 18410859832410618128
20871999 31 18336838558414164084
21452121 199 17759517064140973259
21524375 3 18044091259382889169
22182313 1 18193012443291643223
22943178 12 18202845461503973512
2334 1 18337110055949945011
23402539 116 18270954765274490615
23419403 2 17201905137073256393
23526113 38 17774715377248688248
23557571 272 18342184396991906020
23558518 356 18188775070969200752
23559900 14 18270964528035639806
23598291 2 17749400290561493532
25 1 17985266274605139244
2748010 2 18193008027812061823
3071541 12 17474670547035867669
3091708 16 9273181541897414881
43471831 8 18261106353002799946
5104073 3 18342172272351529472
559249 180 18262796251678920778
573450 72 18188196651049663506
6049 1 18059582429215161976
69090 78 17988640839110395511
7364860 26 17546442280792823597
7615 1 17604151523161529884
77492 1 17313101964804644164
81228 2 18263364840359386177
84936 182 17621874288796556769
8809292 202 18342745096128892666
9709674 26 18344149193963254294

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
6.83
2.9
0.84
5.87
0.26
0
0.58
0.03
-4.23
0.02
0.68
0
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.753

> <PUBCHEM_SHAPE_VOLUME>
176.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$