21858871
  -OEChem-05082408023D

 27 28  0     0  0  0  0  0  0999 V2000
   -0.9133   -0.8725   -1.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    2.1889   -0.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -2.1486    1.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222    0.2187    0.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973    1.1724    1.1870 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7707   -0.5912   -0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674    1.1941   -0.1666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563   -0.9369    0.8085 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9444    0.2259    0.4424 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6095    0.0703    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793   -0.3797   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    1.2427   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -1.1071    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -0.2216   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    0.8226    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -1.1178   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983    0.1643    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    0.9706    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -0.9698   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    0.0745    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    0.4600    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    1.9954   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804   -1.7134    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.5647    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939   -1.9394   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    1.8009    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541   -1.6871   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
21858871

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.18
11 0.42
12 0.57
13 0.57
14 0.09
15 -0.15
16 -0.15
17 0.69
18 -0.15
19 -0.15
2 -0.57
20 0.13
22 0.37
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.57
5 -0.52
6 -0.52
7 -0.49
8 -0.49
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 10 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
1 8 donor
6 14 15 16 18 19 20 rings
6 7 8 10 12 13 17 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>
15

> <PUBCHEM_CONFORMER_ID>
014D8A3700000001

> <PUBCHEM_MMFF94_ENERGY>
57.4615

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.022

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18340477963688403064
11089746 13 15913323598745771138
12119455 92 17917712400938677103
12236239 1 15195568979095872757
12251169 10 18040718077714573790
12507560 40 18340770338505834772
12633257 1 18335712662496509065
13214271 11 18412259566647137094
13533116 47 18188768336302543770
13675066 3 18342736334690942964
14341114 176 18260552234055552560
14386348 63 18412830178721987560
15219456 202 18343305829557423023
15309172 13 17489311879804338759
15375358 24 18342178864519945794
15653759 3 18408324388756293476
1813 80 15357982214049004134
19049666 15 18195252109115848615
200 152 17274820255591335071
20279233 1 18412553106108081542
204376 136 17418375800511754734
20510252 161 18337392617706602841
20600515 1 18261408753676978453
20645477 70 17632019629089304774
20871999 31 10015591601044687835
21033648 29 17917134023204655912
22854114 59 18130791156878218431
2297311 6 18261402121920224228
23402539 116 18335697261186734687
23557571 272 18335147444985095292
23559900 14 18190474774159204574
351380 180 18413671309802535129
3545911 37 18343023281155353910
474 4 15841834468940238978
5104073 3 18267587905338839544
542803 24 15195285330739187856
69090 78 18343584040860434463

> <PUBCHEM_SHAPE_MULTIPOLES>
361.43
10.97
1.55
1.12
4.45
0.07
-0.19
1.5
3.27
-0.46
-0.02
-0.12
-0.2
1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.042

> <PUBCHEM_SHAPE_VOLUME>
194.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$