46495353
  -OEChem-04262400043D

 33 33  0     0  0  0  0  0  0999 V2000
    4.9981    0.4898   -0.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -2.3370    0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462   -0.6986    1.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427   -0.0605   -0.8215 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.9111    1.7894    0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -0.1403    0.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -0.5093    0.3787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6022    0.6720   -0.2459 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6228   -0.6606    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -1.4578   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    0.5780    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599    0.2225   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932   -1.0164   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    1.0197    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -1.1311    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    0.4416    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794    0.1286   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472    0.0017    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    1.9225    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    0.7458   -1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071   -2.4239   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866    1.2155    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -1.6634   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596    1.9872    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.8487    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4697   -0.9625   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9099    0.4984    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    2.2349   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937    2.4715    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    2.1727    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    0.4893   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744    1.8361   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416    0.3987   -2.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7 16  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
46495353

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
10 -0.15
11 -0.15
12 0.13
13 -0.15
14 -0.15
15 0.54
16 0.39
17 0.28
18 0.72
19 0.06
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.37
3 -0.57
4 -0.52
5 -0.52
6 -0.37
7 -0.51
8 0.91
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
02C5767900000001

> <PUBCHEM_MMFF94_ENERGY>
52.7311

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.687

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12468642759509214468
100836 57 18333169461788570459
106641 1 15647063685267474561
10670039 82 18271248226935452416
11315181 36 17418098745362067376
12236239 1 18113897156380339995
12390115 104 17845380947165273065
12516196 113 11674879982999189295
12596602 18 14345788327588157589
12670543 26 17988647376250703198
12954195 1 17060347275499327793
13288520 33 9007055782123503211
13533116 47 17895464835333429698
13668630 136 14979961367465374924
14341114 176 15430035435609283686
15048467 5 17530969107575232316
15183329 4 18201728327831110502
15196674 1 18341607187245817689
15242439 84 17703790336169663354
17834072 8 18060421317948078636
200 152 13686299084400047147
20281389 69 18187639193732016597
21150785 3 17749671895276401534
21267235 1 18272652398527237519
212847 35 18260824900075197984
2215653 11 17632582643493342630
22224240 67 13984663676315253408
2297311 6 17775571944025122065
23081809 10 18187074066277655682
23198884 109 16271930406903063363
23402539 116 18059564815311467087
23559900 14 17917704764439579792
29717793 49 17346321514168401964
3004659 81 18343018913232117080
3545911 37 18202001027630550539
474 4 18259703406662330683
542803 24 17749385970655134042
59755656 215 17846221033814127310
59755656 520 17967529086565781035
6328613 192 18335147539764837820

> <PUBCHEM_SHAPE_MULTIPOLES>
367.3
17.24
1.59
1.05
9.05
0.08
0.22
-5.12
6.47
-1.05
-0.14
1.63
-0.02
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.568

> <PUBCHEM_SHAPE_VOLUME>
210.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$