6101
  -OEChem-05062417483D

 19 19  0     0  0  0  0  0  0999 V2000
    2.1408   -0.0025    0.0884 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    0.0044   -1.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787    1.2596    0.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503   -1.2689    0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -0.0007    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    0.0020   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    1.2080    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -1.2080    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    1.2093    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -1.2066   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846    0.0035   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226    2.1601    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178   -2.1615    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    2.1574   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300   -2.1536   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916   -0.8788    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900    0.8821    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377    0.0084   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    0.7925   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6101

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.49
10 -0.15
11 0.14
12 0.15
13 0.15
14 0.15
15 0.15
19 0.5
2 -0.68
3 -0.65
4 -0.65
5 -0.01
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000017D500000001

> <PUBCHEM_MMFF94_ENERGY>
17.3892

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410573985678926419
12032990 46 18411143554208891667
12524768 44 18273217533759033140
12897270 3 18412266137841565815
12932764 1 18410576184216904725
14325111 11 18410852153351639993
15310529 11 16732700558342400269
15775835 57 18408605863822623056
16945 1 18409731763856040161
18186145 218 18272371949520326329
193761 8 17546161905522913041
20201158 50 18060704978810026454
20645464 45 18131062766441579400
20645476 183 17895207643774944415
21028194 46 18334573495340541751
21040471 1 18337392634395387277
23402655 69 18195507222796970613
23463225 33 18262233309555486403
23552423 10 18189618434873300229
2748010 2 18123185977083654751
369184 2 18411693292431187571
5084963 1 17822571594972268068
7364860 26 18341891875327466554
8030462 33 18261398831837969318

> <PUBCHEM_SHAPE_MULTIPOLES>
212.62
5.08
1.39
0.81
1.06
0
-0.19
-0.01
-0.12
-0.09
0.15
-0.54
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.043

> <PUBCHEM_SHAPE_VOLUME>
125.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$