123802
  -OEChem-04242412283D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.4733    0.0335    0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -3.3452    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013    1.4253    1.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -1.1158   -1.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975    2.7901   -1.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264   -2.2896    0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428    5.0971   -0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214   -0.3274    1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -0.6798    1.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297   -0.3995   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -0.7650   -0.6066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -0.9268    0.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1660    0.2379   -0.3561 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1534   -2.2701   -0.4030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2820   -2.3872    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -1.1559   -0.2684 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3348    1.5707    0.1948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6118    2.7367   -0.1166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4239   -1.1817    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    4.1037    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.6549    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446   -0.4963   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032   -0.9601    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523    0.3104   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -2.3846   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -2.5077    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259   -3.3076   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    1.7912   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    2.5754    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089   -0.7314   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -3.2425    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    4.3423   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    4.1449    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    1.2408    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204   -1.7920   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    3.5189   -1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227   -1.3695   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    0.4029   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958   -2.3262    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    5.9545    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    0.4269    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  1  0  0  0  0
  3 34  1  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5 18  1  0  0  0  0
  5 36  1  0  0  0  0
  6 19  1  0  0  0  0
  6 39  1  0  0  0  0
  7 20  1  0  0  0  0
  7 40  1  0  0  0  0
  8 19  2  0  0  0  0
  9 21  2  0  0  0  0
 10 22  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123802

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
42
4
12
5
43
7
25
45
19
36
33
13
39
35
40
41
8
46
44
27
24
37
29
11
3
15
26
30
14
32
21
18
31
2
38
22
20
17
6
10
16
28
9
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 -0.68
11 -0.73
12 0.3
13 0.28
14 0.28
16 0.62
17 0.28
18 0.28
19 0.66
2 -0.68
20 0.28
21 0.57
22 0.34
3 -0.68
30 0.37
31 0.4
34 0.4
35 0.4
36 0.4
39 0.5
4 -0.68
40 0.4
41 0.4
5 -0.68
6 -0.65
7 -0.68
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
0001E39A00000001

> <PUBCHEM_MMFF94_ENERGY>
40.8746

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.573

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18339079276663579590
11680986 33 17906452482294043075
12553582 1 18410003360318715178
12788726 201 18333449820654189250
13132413 78 18343028800051198637
13140716 1 18410569578599940849
13965767 371 17338197050782970379
14790565 3 18339093647619487904
14955137 171 18265637522251856275
16945 1 18408598149961665358
17876694 64 18041011621987528964
1813 80 18271823353194342022
18785283 64 17760371384728470513
19427546 62 17256250341464652873
20028762 73 17913776290993828807
20097449 115 18411419556848556600
20510252 161 18341051822557899922
20511035 2 17626106708314695086
20600515 1 18200045065348862758
20671657 1 17905898324428281279
20739085 24 18267324173062244265
21029758 27 18336552719202261990
21041028 32 18339369655577298529
21285901 2 17916324795789867270
21330990 113 18340772550361342224
22907989 373 18335978662843332412
23366157 5 17685769525099954494
23402539 116 18343863329403587398
23419403 2 17774139306028246712
23558518 356 18044665196105695098
23559900 14 18121776403483528795
266924 87 18267581312859939158
2748010 2 18195501852995651421
283562 15 18336266752074907634
3071541 12 17907301305322998261
34934 24 18339644426236654331
350125 39 17833277797749254515
352729 6 17764015875053908058
4175511 71 18339365291552552011
4409770 3 18190169105826621285
589210 1 17905325122187951410
68521 5 18410860932217274812
7364860 26 17907300210132821941
81228 2 18264502684290833912
90316 7 18410565180489775610
9981440 41 17264637545183680682

> <PUBCHEM_SHAPE_MULTIPOLES>
389.08
6.56
4.86
1.07
6.05
7.6
-0.03
-4.85
0.45
-2.24
-0.21
-0.12
0.18
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
789.755

> <PUBCHEM_SHAPE_VOLUME>
222.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$