5389882
  -OEChem-05122405063D

 40 43  0     1  0  0  0  0  0999 V2000
    0.5341   -4.0468    0.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111    1.0902    1.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -0.6891    0.8667 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.0291   -1.8934   -0.7046 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530   -0.5236   -0.3066 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0504    0.3714   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    0.9117   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751    0.2154    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -2.0772    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    1.5051   -1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -0.4524   -2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    0.0327    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048   -2.8301    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    1.8772   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    0.4644    1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.2012   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996    2.1422    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    1.4370    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    0.3296    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011    0.1148   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6432    0.8230    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9305    1.3992    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -2.1649   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -2.3010    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -2.3653    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    1.1091   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    2.1952   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    2.1086   -2.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    0.1761   -3.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -1.2527   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248   -0.9077   -3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    0.6713    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    2.4062   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943   -0.0718    2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -0.8120   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    2.8923    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    1.6497    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937   -0.4632   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7083    0.9036    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2001    2.0242    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  2  0  0  0  0
 12 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5389882

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
2
10
4
6
3
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
12 -0.29
13 0.57
14 -0.15
15 -0.15
16 -0.11
17 -0.15
18 -0.15
19 0.09
2 -0.28
20 -0.15
21 -0.15
22 -0.01
23 0.37
3 -0.84
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.73
40 0.15
5 0.81
6 0.14
7 -0.14
8 0.1
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 donor
3 6 10 11 hydrophobe
5 2 19 20 21 22 rings
5 3 4 5 9 13 rings
5 3 5 6 7 8 rings
6 7 8 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00523E3A00000001

> <PUBCHEM_MMFF94_ENERGY>
79.2118

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.119

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18186794751637794546
10498660 4 17275107193956857601
10948715 1 17988076815747011188
11578080 2 16980732918405700740
12035758 1 18263344929540323170
12633257 1 18264191673346774880
12730499 353 16773525455383858335
12788726 201 17542795655805966518
12892183 10 16660630869481972716
13955234 65 18266750090875650419
13965767 371 18187923941711131797
14178342 30 18334300894278188539
14739800 52 17703209755180411489
14863182 85 18114190704626372151
14955137 171 17385730214146969732
15422964 175 14852422391046750816
16945 1 17604690223761187506
17492 54 12966848004730349152
17980427 23 17532091772970858903
17980427 26 18201709631532614046
1813 80 17697325009951075886
19377110 9 18410863183581855203
1979834 28 18114754754745431869
20157964 124 18335975360699134269
204376 136 18409444825617625563
20723712 36 18114181968884535660
20739085 24 18114464474521379164
21756936 100 18127961113286744896
221357 26 11455894655095671243
22149856 69 18192458371673868747
2255824 54 18269278950360628775
23184049 59 17822001043148473860
23419403 2 17389357361004271142
23559900 14 16772114618914913639
2838139 119 16915927647346885192
298252 57 16917061217837710766
427121 178 18413393145929111530
4340502 62 18411141351096345259
465052 167 16950563268485303320
474 4 18411420630949278241
5104073 3 18263090916774192961
59755656 520 18341604967005902732
633830 44 18201717370673316900
7364860 26 18338238137494543167
9999458 23 18411418371907328302

> <PUBCHEM_SHAPE_MULTIPOLES>
431.05
9.03
2.74
1.72
12.84
3.18
-0.58
-7.12
3.35
-1.72
0.2
-1.09
-0.33
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
959.514

> <PUBCHEM_SHAPE_VOLUME>
233.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$