2140
  -OEChem-04252404573D

 29 29  0     0  0  0  0  0  0999 V2000
    0.0023    3.1550    0.9583 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -2.0605    0.0814 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -2.0567    0.0805 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   -3.4351   -1.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -4.0056    0.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    1.7071   -1.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    1.7096   -1.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213    1.0595    0.6027 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    1.0568    0.6021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    0.3667    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    0.3653    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.0538    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -1.6977    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -1.0105    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -1.0092    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   -3.1410   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    1.6651   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    1.6618   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160    2.3099    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    2.3054    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    1.2139    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    0.9993    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898    1.5856    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0357    2.6627   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    3.1604    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    2.9674    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981    2.8951   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    1.5302    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026   -4.4029   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2140

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 0.12
11 0.12
12 0.08
13 0.09
14 0.08
15 0.08
16 0.63
17 0.57
18 0.57
19 0.06
2 -0.08
20 0.06
21 0.37
22 0.37
29 0.5
3 -0.08
4 -0.65
5 -0.57
6 -0.57
7 -0.57
8 -0.55
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
3 4 5 16 anion
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000085C00000001

> <PUBCHEM_MMFF94_ENERGY>
109.753

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.879

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18051692144431703083
1100329 8 18338796689517556690
12173636 292 18410011078374926765
12293681 160 18060702771266155824
12553582 1 17979627167297708954
13140716 1 18411137991667042171
14790565 3 18050584116374818385
15042514 8 17904206175833310818
16752209 62 18267292312894440155
16945 1 18051969509034982226
18785283 64 18189907426148358361
19591789 44 18339647853076925931
19784866 34 18413108338232664721
20645476 183 18337113461800884724
20739085 24 18049478965085191793
20871999 31 18269840989395803084
21524375 3 18260263092039992273
2334 1 18412544340053443947
23419403 2 16469181465306377936
23557571 272 18056773250258554164
23558518 356 18260829340597252090
23559900 14 18272087146513725602
23566358 2 18342746242700772126
2748010 2 18412827983993907379
3060560 45 18194396693665184022
350125 39 18409174311181572747
352729 6 18340488863471290322
394222 165 18114177506376767936
458136 41 18338527326580683729
559249 180 18408600384272535056
59554788 191 18339355267110238166
7364860 26 18196091032340495880
81228 2 17835236027609690203

> <PUBCHEM_SHAPE_MULTIPOLES>
413.96
6.37
4.98
1.08
0
2.39
0.31
-4.45
1.16
0
-0.15
0
-0.24
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.489

> <PUBCHEM_SHAPE_VOLUME>
260

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$