107
  -OEChem-06042102273D

 21 21  0     0  0  0  0  0  0999 V2000
    3.9228    0.0762   -1.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   -0.0845    1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -0.0124    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -0.0068    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    0.0362   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    1.2031    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -1.2114    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    1.2087   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915   -1.2058   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682   -0.0076   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739    0.0042   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    0.8344    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -0.9044    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.8187   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516    0.9596   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    2.1484    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -2.1606    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    2.1507   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -2.1435   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5271    0.0085   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    0.0594   -0.8530 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  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
6
7
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.66
11 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.5
3 0.14
4 -0.14
5 0.06
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 10 anion
6 4 6 7 8 9 11 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>
0000006B00000001

> <PUBCHEM_MMFF94_ENERGY>
20.3503

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18413106169152029156
12932764 1 18410855464533918728
13024252 1 17675927608073849043
13296908 3 17489870440443452042
14144814 61 18113054930700180384
14325111 11 18409446960021238282
14993402 34 17967813855597083231
15669948 3 18336542810760306294
15775835 57 17749391442427774893
18186145 218 17917994949345962464
20201158 50 17775005682477796743
20279233 1 17704349974724456774
20281407 28 17989209273620775114
20645477 70 16271929264325776860
21061003 4 16988569034444489763
22485316 2 16343699936983275575
23402539 116 18342444925059478469
23559900 14 18201435849163953234
3248919 1 17603586331045243322
528716 315 18408327704608222087
57812782 119 18060697295102886772
6333449 129 18272084994186172153
77492 1 17749101180011143802

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.74
1.16
0.87
4.8
0
0
-0.01
1.11
-1.14
0
0.62
0
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.105

> <PUBCHEM_SHAPE_VOLUME>
123.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
