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24154
  -OEChem-10181902053D

25 25  0     1  0  0  0  0  0999 V2000
    0.8199    0.9662   -0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   -2.0059    0.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -1.6616   -1.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072    2.5962   -0.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786    0.6136    0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402    0.7876    0.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -0.9817    0.5239 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2871   -1.3697    0.1490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5391    0.3511   -0.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2390   -0.2118    0.4651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4760    1.4230    0.1599 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6728   -0.5071    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122   -0.9065    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813   -2.2822    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    0.2192   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    0.0131    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    1.6871    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -0.6637   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -1.3866    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644    0.1325    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    1.6856   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -1.7871    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602   -0.8288   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026    3.3493   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868    0.4014    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24154

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.36
21 0.36
22 0.4
23 0.4
24 0.4
25 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.99
7 0.28
8 0.28
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 cation
1 6 donor
6 1 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00005E5A00000001

> <PUBCHEM_MMFF94_ENERGY>
22.9317

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.963

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 7732380814469966391
13024252 1 17095517405191606690
16945 1 18335413522171350232
18185500 45 16973363041956478407
20588541 1 18341899549927394971
20871998 184 18271527588645367383
21040471 1 18120373146866242688
23235685 24 18340763745741721153
23402539 116 18340756092484578663
23552423 10 18115027531954204810
2748010 2 18266738163270985781
369184 2 17822003203522194746
5084963 1 18128260184158989258
528886 8 18412258437018023195
6333449 129 18341887528456384264

> <PUBCHEM_SHAPE_MULTIPOLES>
212.63
3.61
2.15
0.77
2
0.38
-0.11
0.41
0.54
-0.98
-0.38
0.03
-0.14
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.735

> <PUBCHEM_SHAPE_VOLUME>
123.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xa3dc33b0>