2814807
  -OEChem-09192609483D

 44 46  0     0  0  0  0  0  0999 V2000
   -5.6998   -1.1616   -0.2798 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031   -2.4812   -1.1297 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689   -2.3893    1.0266 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079   -2.2517   -0.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    0.7047   -2.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027   -0.5300   -2.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5543    2.5785    0.2554 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -0.1594    0.4524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    3.6277    1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    2.7467   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739    4.3108    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    4.1483   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    1.5556    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    0.1791    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    1.8264   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.8400    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101   -0.5260   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080    0.8073   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4244   -1.6153   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -1.3143    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267   -1.4005    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971   -0.8901   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -2.0019    1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357   -0.9847   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767   -2.0965    1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -1.5879    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -0.2547   -1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    3.2209    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952    4.3337    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634    2.6687   -1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    2.0200   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    3.7826    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522    5.3562    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    4.8926   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547    4.2613   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    2.8588   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -1.8855    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517    1.0716   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    0.5755    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   -2.4001    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4386   -0.6106   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413   -2.5669    2.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178   -1.6646    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    1.1291   -2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  2  0  0  0  0
  5 27  1  0  0  0  0
  5 44  1  0  0  0  0
  6 27  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 39  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2814807

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.34
10 0.37
13 0.1
14 0.12
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 1.16
2 -0.34
20 0.54
21 0.09
22 0.09
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.63
3 -0.34
36 0.15
37 0.15
38 0.15
39 0.37
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.5
5 -0.65
6 -0.57
7 -0.84
8 -0.55
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 donor
3 5 6 27 anion
5 7 9 10 11 12 rings
6 13 14 15 16 17 18 rings
6 21 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
002AF35700000001

> <PUBCHEM_MMFF94_ENERGY>
98.4537

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 16701721853333368608
11045515 52 18187079508027658341
11552529 35 17902777571458884058
11578080 2 17823393016258575893
12160290 23 17830759559407149473
12166972 35 17894351068730050054
12173636 292 17405427698101418001
12236239 1 18114462271709889554
12553582 1 18341061705203801425
12788726 201 18338250274939876065
13009979 54 18116433640033844362
13140716 1 18340481175453723169
133893 2 18194981844294249521
13583140 156 17485333739978619482
13782708 43 17274545304950127030
13965767 371 16458548003093587760
14081887 123 18054786191701064528
14787075 74 18262527004173025356
14790565 3 17692258435138849057
14931854 50 18192455141073011356
15927050 60 17692251154609041126
16992727 255 17901927670831033477
17349148 13 17967819293094810346
17818456 19 17832136135138128818
1813 80 18131074848369342207
19026451 147 18409450323402637162
20511986 3 18040985203189730847
20600515 1 18200308806284717849
20715895 44 17248073316464774389
21304303 282 17327986929482945309
2132832 1 17968089773186760574
22956985 138 18118666949638495010
23366157 5 18189336951750299245
23419403 2 18044062822341158453
23557571 272 17985265175378172772
23559900 14 18338501045965586201
238918 7 16968870446014137490
3298306 158 17908429408490691236
3886686 26 16968553215752043602
392239 28 18410007707316106216
469060 322 18270410386062903371
6669772 16 17903920307358075204
7471813 234 18334007285865827446

> <PUBCHEM_SHAPE_MULTIPOLES>
506.26
9.48
4.64
1.55
1.8
6.2
0.41
-9.2
-0.41
1.81
-1.32
-2
-0.13
-1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1099.8

> <PUBCHEM_SHAPE_VOLUME>
277.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$