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6602346
  -OEChem-10191921533D

36 37  0     1  0  0  0  0  0999 V2000
    2.8551    0.6056   -0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579    1.4324    1.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    1.0105    0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    0.6359   -2.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -3.0542    0.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405    0.0551   -0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532   -0.9326    0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -1.8059   -0.0182 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    0.2834   -0.3419 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9041   -0.5506    0.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1148    1.7604   -0.6050 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7905    1.2773   -1.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1621    0.2297    1.0021 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9661    2.4801    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.1782   -0.2414 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4966   -2.9528    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002    2.4715    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -0.0132    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -4.1108   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399   -0.4188   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339   -0.7767    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    2.3331   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    2.1505   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -0.3569    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936    2.9921    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    3.1950    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901   -1.8226   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436    1.2902   -3.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098    1.2370   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    2.4320    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431    2.6747   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    3.3160    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -5.0404   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -3.9628   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -4.1910   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135   -0.7143   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6602346

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
7
18
13
14
5
17
3
6
4
11
12
2
9
8
10
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.3
11 0.28
12 0.28
13 0.56
14 0.28
15 0.34
16 0.57
18 0.66
19 0.06
2 -0.56
27 0.37
28 0.4
3 -0.56
36 0.5
4 -0.68
5 -0.57
6 -0.65
7 -0.57
8 -0.73
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
3 6 7 18 anion
8 1 2 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0064BE6A00000001

> <PUBCHEM_MMFF94_ENERGY>
47.973

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.941

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 17328863197648626043
13027679 85 17474389071710809055
13533116 47 18197773307460761613
13538477 17 17899973034701909876
14178342 30 18338787906409650233
14817 1 9580185941454079412
15852999 172 18114164346844261801
16945 1 18121490512884409104
20600515 1 17049367332971680996
20645477 70 18263634092423700759
21069387 34 17411309059345229181
22112679 90 17391334583790727244
23419403 2 17113785537716324876
23526113 38 17843717484671624812
2748010 2 18121233218415475283
3060560 45 18407757049393703892
6438718 38 17339009954758946383
6443956 14 18049720715993595199
7364860 26 18268429031997941939
81228 2 17476359881789904898

> <PUBCHEM_SHAPE_MULTIPOLES>
344.94
4.59
3.95
1.29
5.7
3.91
-0.47
-0.62
0.07
-2.58
0.1
-0.58
-0.48
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
713.937

> <PUBCHEM_SHAPE_VOLUME>
194.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0x8b05aa9c>