12725100
  -OEChem-04252401143D

 26 27  0     0  0  0  0  0  0999 V2000
    1.2686    2.5824   -0.3889 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    0.7713    0.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    0.1862    0.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    2.1331   -0.4567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345    0.1519   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    0.8543   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    1.0329    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -1.2428   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318    0.8642    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928   -0.5082    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680   -1.9252    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470    0.1817    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -1.2130    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -1.3409   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821   -2.5278   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -1.8257   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    1.9509    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5029   -0.3408    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.0070    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    1.5016    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826   -3.0111    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    0.7358    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113   -1.7443    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979   -0.9592   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -3.0882   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -2.9576    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12725100

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
7
14
6
12
13
8
2
11
3
5
4
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.18
10 0.51
11 -0.15
12 -0.15
13 -0.15
14 -0.29
15 -0.3
16 0.15
17 0.15
2 -0.85
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 -0.51
5 0.05
6 0.46
7 0.46
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 2 donor
3 2 3 7 cation
3 3 4 6 cation
5 1 3 4 6 7 rings
6 5 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00C22B6C00000001

> <PUBCHEM_MMFF94_ENERGY>
26.7725

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.683

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18050852418196137046
10618630 7 18409729534863043542
11543360 7 13695876942942429305
116883 192 18337673014435324316
117890 22 18272376343140261494
12006461 19 18412545409631948426
12032990 46 18408887325845860001
12553582 1 18262230028337752402
13533116 47 18130223865309037899
14252887 29 18411980269667180170
14350558 41 18412267254902347276
14866123 147 17478618905764624418
15352361 1 18339361864533192318
15422964 175 18340481176044111862
15442244 35 18410858771849088689
15536298 74 18341893008666011378
17804303 29 18413111653967885849
17834074 16 18413107238620309722
1813 80 17676493825901446476
18186145 218 17240755237710414025
19141452 34 18343300345090109111
19591789 44 16970836888148285584
20281475 54 18411424981751006036
20374829 77 18336263440729001418
20645477 70 18190735521765863687
20871998 22 18410854343874657664
20871999 31 18187651241447279812
221490 88 18189905394528711186
2215653 11 18271523092078313943
2255824 54 18047474705806991740
23463225 33 18410856598389466861
23559900 14 18342167912364176640
314173 41 18334017194102171730
4416823 128 18340770343302098158
449060 23 18334010567025409418
5104073 3 18337954605703128897
7364860 26 18267021846209423024
9709674 26 18263927811672151603

> <PUBCHEM_SHAPE_MULTIPOLES>
297.6
8.03
2.65
0.73
0.05
0.17
0.01
-4.78
0.39
1.49
-0.57
0.33
-0.04
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.268

> <PUBCHEM_SHAPE_VOLUME>
171.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$