11768666
  -OEChem-05062419363D

 21 21  0     1  0  0  0  0  0999 V2000
   -2.3744    1.6762    0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -0.2780   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -1.7098    0.3166 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -0.2672    0.4439 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3488   -1.1251   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.1790   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695    0.3027   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -0.2661    0.5455 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5483    1.1546   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423    0.3336   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -0.4772    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768   -1.2494   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -1.9400   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    0.1593   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    1.3899    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948   -0.0800    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    2.0800    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    1.0548   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -2.1717    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -1.9092   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744    2.0859   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11768666

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 0.66
11 0.1
12 0.1
13 0.1
17 0.15
18 0.15
19 0.36
2 -0.57
20 0.36
21 0.5
3 -0.99
4 -0.16
5 -0.16
6 -0.08
7 0.09
8 0.33
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00B3935A00000002

> <PUBCHEM_MMFF94_ENERGY>
22.5269

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 9150872954718055071
11062470 55 18410290332631674196
12162725 195 18410009931671249960
12897270 3 18342462577411773616
12932764 1 17060048250858762715
14325111 11 18411138000320110873
14390081 3 18408886234977083256
15310529 11 17989202633690759661
177051 138 9655568612999086544
18186145 218 18338235942660539109
20201158 50 18341894104003867570
20653085 51 18269565931316075361
20711983 171 18130228159738510517
20871998 184 18270127949288402335
21293036 1 18334287695584952239
23402539 116 18337940273091150511
23402655 69 18271801298632573277
23552423 10 18268712701471105115
3248919 1 18410290311415274610
6333449 129 18336547225944222338
8030462 33 17131843040491008042

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
5.6
1.38
0.71
0.58
0.03
0
-1.44
0.75
-0.12
-0.03
-0.04
0.06
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
372.36

> <PUBCHEM_SHAPE_VOLUME>
114

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$