53431158
  -OEChem-04252400203D

 33 34  0     1  0  0  0  0  0999 V2000
   -0.2963    2.2242   -1.3933 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0180    3.1248    0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   -0.0232   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    0.7690    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225   -1.4061    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -0.0103   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -2.1817    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314    0.7534    0.4314 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8313   -1.3876    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703    0.0107    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111    2.1755   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    0.0584    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599   -0.7205   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -0.6254    0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -1.4043   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -1.3567   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.1593   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    1.0079    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    1.7227   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414   -2.0237    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -1.2932    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583    0.5569   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -0.1232   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -2.4224   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143   -3.1345    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    0.8549    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -1.9434   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -1.2729    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.6259    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -0.7641   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2611   -0.5877    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -1.9682   -2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986   -1.8876   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53431158

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
17
22
10
14
21
7
5
9
19
18
15
23
16
25
6
4
20
24
3
11
2
12
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.9
10 -0.14
11 0.91
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.9
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
8 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
032F4B7600000001

> <PUBCHEM_MMFF94_ENERGY>
35.5425

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18408605833837174546
11132069 177 18131063810314226826
11578080 2 17844218857447431961
11806522 49 18127405880893513087
12119455 92 11959734828436349987
12553582 1 18412543210714623062
13132413 78 18343309188354113457
13583140 156 13614230460638241903
15375462 189 18341899609920040594
15906896 17 17769082450199165301
16945 1 18268141144529517929
1813 80 18339098041412613110
18186145 218 16515402967037777566
19422 9 18202007637474709178
200 152 18187361009000889626
20361792 2 18411411830360711735
20645477 70 18047176734219541255
20871998 184 18127413345451565677
21061003 4 18334296500178283659
21296965 67 18409727361345860629
21339142 126 18340484444065844042
21501502 16 18190185573026399104
22112679 90 18058746787192469793
22445834 79 18200316649047610603
2255824 54 18124034799654356341
232386 152 17274265083765749063
23388829 49 18412269457930679620
23402539 116 18260827073339380986
23419403 2 14503605638137700163
23463225 33 18343024384534966950
23526113 38 17458893929440112395
23557571 272 18341335479304124670
23598291 2 18057611069280370349
25610 137 18261398840665319678
2748010 2 18339061718927119812
34934 24 18410856516917152121
6992083 37 18130515184145127515
7364860 26 18054506078276310065
77492 1 17987807426639609267
81228 2 18189895305619079208
83771 10 18409450288621016099

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.21
2.53
1.07
1.07
1.7
-0.11
-3.94
0.28
0.52
-0.13
-0.68
0.06
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.592

> <PUBCHEM_SHAPE_VOLUME>
177.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$