126814844
  -OEChem-06192423273D

 33 34  0     0  0  0  0  0  0999 V2000
    4.4538    0.6010    0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    0.2368    0.3071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587    1.9078   -0.3591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780   -0.9370    0.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937    1.1596   -0.3025 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    1.6376    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635    2.1878   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -0.6856    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -0.0374    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    1.3214   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -0.7951    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -0.1590   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -0.1610    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -1.6067   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033   -2.3548    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1708   -0.3209   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820   -1.9946   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    2.2530    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004    1.6694    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839    2.2157   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    3.2116    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -1.1675    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -1.4539   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -1.8546    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003   -2.3366    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985   -2.8139    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659   -2.5447    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319   -2.8860   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898   -1.0443   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260    0.1328   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3558    0.4553    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -3.0520   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -1.2948   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126814844

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
15
11
13
5
16
9
6
17
20
4
3
19
14
7
12
8
18
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.17
11 -0.15
12 0.41
13 0.62
14 -0.14
15 0.37
16 0.37
17 -0.3
2 -0.66
24 0.15
25 0.15
3 -0.31
32 0.15
33 0.15
4 -0.84
5 -0.31
6 0.3
7 0.14
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

> <PUBCHEM_CONFORMER_ID>
078F0A7C00000002

> <PUBCHEM_MMFF94_ENERGY>
56.5874

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 15140969473343483338
11806522 49 18335419114181891728
12032990 46 18410856559650339096
12596602 18 14620499130213341302
13288520 33 18412265004181345678
13296908 3 18411980226696394746
13583140 156 14620505662900432403
14115302 16 17676215700957158239
14252887 29 18341894121442154522
14790565 3 17402616242521622936
15196674 1 18410855430343121476
15342816 4 18040429980473409570
15352361 1 18410856564045883982
15477762 27 18411419544469978920
15536298 74 18340203110770605545
15848702 151 18273501156383175375
17804303 29 18412546479057900893
17834074 16 18410855473071462794
1813 80 17603585248449792797
18186145 218 17531795978762989675
19141452 34 18272652372467588871
193927 3 17917442977730246710
200 152 17988637515359076391
20281475 54 18412270514788007616
20374829 77 18336826390687625978
20403669 9 18341898454553037830
20645477 70 18336822108383601359
20871998 22 18411981373205009272
20871999 31 18114182986612183428
21267235 1 18410018714620978939
221490 88 18190466154275541387
2215653 11 18411974759245394271
23402539 116 18335412499943104303
23403322 49 18267868289884804550
23557571 272 18271250396009318990
23559900 14 18409725188076597696
2748010 2 18337371812473551300
2871803 45 18261387832300357594
335352 9 18410011005924595413
4416823 128 18411700967606369180
465052 167 18273219724287806671
5104073 3 18342173332812890632
7364860 26 18194682794359095664
83771 10 18342175561716287064
8809292 202 18187648050355397499
9709674 26 18263364844385724403

> <PUBCHEM_SHAPE_MULTIPOLES>
324.06
9.63
2.32
0.7
0.16
0.01
0.01
-5.92
0.95
-0.34
0.14
-0.18
-0.03
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.013

> <PUBCHEM_SHAPE_VOLUME>
184.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
