10404622
  -OEChem-04262409443D

 38 39  0     0  0  0  0  0  0999 V2000
    0.2947    0.8525   -0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0354   -0.4303    0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458   -0.5838   -0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821   -0.3690   -2.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    1.9823   -1.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    1.1123    3.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    1.9961   -0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    2.2545    1.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -0.0984   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    0.5363   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815    0.1651   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985   -2.2787    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -1.3064    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    0.8275    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -0.8073    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -2.0292    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -0.0795   -1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    0.5028    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -0.1129   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -0.4041   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -3.5843    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    1.4428   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814    1.4699    1.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790   -1.0583   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.5645    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -2.7868    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700    0.7304    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421   -0.8814   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -3.9627    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -4.3471    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -3.4669    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -1.3687    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -0.0401   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019   -0.4025   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7192   -1.2388   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356   -2.0348   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    2.8412   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    1.5494    3.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 22  1  0  0  0  0
  5 37  1  0  0  0  0
  6 23  1  0  0  0  0
  6 38  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10404622

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.17
10 0.08
11 0.09
12 -0.14
13 -0.15
14 0.09
15 0.08
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 0.14
22 0.63
23 0.63
24 0.28
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.53
32 0.45
33 0.45
37 0.5
38 0.5
4 -0.53
5 -0.65
6 -0.65
7 -0.57
8 -0.57
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 5 7 22 anion
3 6 8 23 anion
6 10 14 17 18 19 20 rings
6 9 11 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
35

> <PUBCHEM_CONFORMER_ID>
009EC30E00000001

> <PUBCHEM_MMFF94_ENERGY>
96.1986

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.04

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17023191474635082718
10906281 52 16226344650225215061
11370993 70 18041279962716825643
11578080 2 17912045483207153049
11640471 11 18057619671894369856
12156800 1 17685468237518574234
12236239 1 18273215287480626916
12293681 25 16661503800141574155
12553582 1 17559937905703496543
12592029 89 17967806154884394634
12788726 201 17846224332681183579
13009979 54 17913483546032657786
13911987 19 17896620546756207380
13965767 371 17267815086591130176
14022347 108 17275110560878329845
14787075 74 18271807981374507643
15375462 189 18201429286069023871
16752209 62 17417522493895254773
16945 1 18042138595293141162
17138139 8 18054493975254324743
1813 80 18124042226402190278
19319366 153 18339631343260362327
19930381 70 17969506089971328133
200 152 18409727335623555611
20600515 1 15547906385079146911
20645477 70 17967808336369188814
20691752 17 18054200366614746153
21330990 113 15816797845951882257
22112679 90 17774997977317101509
23419403 2 17049943988155155696
23557571 272 16415483727304547904
23559900 14 17967250927081743877
23598288 3 17771896139335670165
23728640 28 15304471950446661115
238 59 17967820435582114522
4340502 62 18262801894732684371
465052 167 17774439507937866447
474 4 18336830909114696692
57527573 199 13805993397673657809
7097593 13 17694791722248910578
77492 1 18273217469382093924
9981440 41 16478229840861803824

> <PUBCHEM_SHAPE_MULTIPOLES>
446.95
8.38
2.53
1.97
5.04
1.54
0.72
1.51
-2.4
-2.73
0.8
1.36
-0.86
-1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
977.652

> <PUBCHEM_SHAPE_VOLUME>
241.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$