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71098
  -OEChem-03112020263D

24 24  0     1  0  0  0  0  0999 V2000
    1.7271   -1.5966   -0.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -0.6209   -0.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -1.1874    0.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.4946   -0.2358 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    1.0053    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    0.6553   -0.3537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3513    0.5693    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    1.4425   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695   -0.6940    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -0.7832   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030    1.0403   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -1.0962    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406   -0.2290   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477    2.0908    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    0.5639    1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    0.8245   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    2.4318   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041   -1.3754    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    1.4097    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    2.4746   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732    1.7199   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029   -2.0874    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -2.5357   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449   -1.5256   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71098

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 0.66
11 -0.15
12 -0.15
13 0.08
17 0.15
18 0.15
19 0.36
2 -0.53
20 0.36
21 0.15
22 0.15
23 0.5
24 0.45
3 -0.57
4 -0.99
5 0.14
6 0.33
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000115BA00000001

> <PUBCHEM_MMFF94_ENERGY>
24.4999

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18407755941218833820
10857977 72 12103842371718169817
11769659 78 17702936063153906327
12032990 46 18260552268605039323
12251169 10 10592040254335203866
12716758 59 18040716965518471849
12897270 3 18337116755977542532
12932764 1 17131826586255291953
14251717 144 18202562882404520783
14325111 11 18335420157922527505
15219456 202 18410011048098976905
15775835 57 18059576952783472742
16945 1 18192718838593916169
17990270 104 18269844133696485406
18186145 218 17895191074012305045
200 152 17988923361953169852
20201158 50 18412829053562167518
20279233 1 18334577983449465008
20361792 2 16487253266001360881
20645476 183 16081088199265934683
20645477 70 18413106156436315887
20671657 53 18269284469625069790
21501502 16 18340494382499179032
21501925 9 18411128122327866490
22802520 49 18261120663980821521
23402539 116 18261380135692524644
23552423 10 18187366519074340617
23559900 14 18337944572928472226
57812782 119 18334292046075671102
7364860 26 18339079405908789592

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
5.98
1.6
0.86
0.42
0.05
-0.03
-0.98
0.94
-0.56
0.11
-0.04
-0.09
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.531

> <PUBCHEM_SHAPE_VOLUME>
139.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0x9dbef738>