12982374
  -OEChem-05062400413D

 28 30  0     0  0  0  0  0  0999 V2000
   -0.2614   -3.0295   -0.3740 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -0.7614    2.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320    0.2012    0.2362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305   -0.7368    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -0.3697   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -1.8963   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553   -1.6662   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -0.5200    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475    1.5134    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471    0.4422   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.0034    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335    2.2743    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645    1.7095   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338    0.2838   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    0.1720    0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    0.7685   -1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    0.6567    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    0.9549   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -2.3707   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    1.8823    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    0.0337   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    3.2981    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294    2.3445   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209    0.1516   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -0.0525    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066    1.0011   -2.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    0.8020    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311    1.3325   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12982374

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.14
10 -0.11
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.33
4 -0.24
5 -0.2
6 0.14
7 -0.15
8 0.57
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
5 3 4 5 6 7 rings
6 11 14 15 16 17 18 rings
6 3 5 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00C6186600000001

> <PUBCHEM_MMFF94_ENERGY>
52.3174

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18270675373098643689
10646746 165 18342453768608293152
11221954 11 16954769836727916621
11370993 70 18201439164567762222
11640471 11 18113616789658237324
12173636 292 18412820283301986637
12236239 1 18040989657060260552
12491281 212 18333737944050187760
12788726 201 17753900716050530274
13965767 371 17973159526344494660
14251764 38 17903925796691010780
14739800 52 18195792193650596680
14787075 74 17605849225065494027
15309172 13 15936406766938394026
15342168 16 16588320417944723356
15534591 1 18186806897704879370
15775835 57 18113617880490370300
16752209 62 18339629148816494815
16945 1 18341054128422587914
17357990 137 18187363190685669618
1741750 31 18411984658585738058
18186145 218 17632584841988999362
19868273 293 18412265042651278996
20510252 161 18271809072523158107
20645476 183 18333447664243139031
20645477 56 18342462573022081704
20671657 53 13686294673326177048
20715895 44 17248340515471424589
20871999 31 18201718509087440117
21524375 3 18260548892069628569
21756936 100 17387721472702069964
23366157 5 17975132046305337963
23402539 116 18272639173552702716
23526113 38 16989124249235871642
23557571 272 17986948755265987928
23559900 14 17988924462377375194
2838139 119 16879323668396837877
298252 57 18409450275741441282
3472631 163 18411138043291649869
4028521 119 18272650138615070573
4340502 62 17022912212152066481
474 4 17603304864742888992
633830 44 17676492735338494462
77492 1 18040986362957579154

> <PUBCHEM_SHAPE_MULTIPOLES>
352.31
7.26
2.13
1.37
3.08
0.76
-0.17
-3.86
1.72
-1.93
0.11
1
-0.01
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.977

> <PUBCHEM_SHAPE_VOLUME>
188.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$