6877385
  -OEChem-04242405383D

 32 34  0     0  0  0  0  0  0999 V2000
    5.7374   -1.1215   -0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618    1.1324    0.2250 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407   -1.1278   -0.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886    1.0796    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -0.1278    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -0.2625    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -1.0257    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    2.3516    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -0.5917   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    2.1114    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419   -0.5352    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -2.4016   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942    0.4292    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    1.7602    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    2.9625   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -1.9031    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -2.8243   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    0.0944   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451    2.1269    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    3.0605    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -1.6342   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    3.1520    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600    0.1724    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -3.1322   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    2.5508    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756    3.2145   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    3.8790   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713    2.2713   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326   -2.2518    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -3.8834   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270    0.9327    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345   -2.0691   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 32  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6877385

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 -0.15
11 -0.15
12 -0.15
13 0.09
14 -0.15
16 -0.15
17 -0.15
18 0.3
2 0.05
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.51
30 0.15
31 0.06
32 0.4
4 -0.15
5 -0.15
8 0.26
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0068F0C900000001

> <PUBCHEM_MMFF94_ENERGY>
37.2344

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18187641350216880874
10319926 262 18197473196773584770
10411042 1 18266741474939281963
10616163 171 18412266112605200550
10693767 8 17841692296108073575
10967382 1 17979073778109838633
11578080 2 17460842251445031940
12032990 46 18265899253416686483
12403259 226 18269550696966888497
12553582 1 18336536213627502819
12730499 353 17686337569655742413
13140716 1 18268439108149701659
13288520 33 18341617006010444166
138480 1 16032955591606650057
14508225 48 18338223977324965965
14790565 3 17476650780352358080
15042514 8 18338521841442911248
15196674 1 18340206413584443435
15442244 35 18340491165605246856
15536298 74 18199187484859933200
16752209 62 18336812131232471683
16945 1 18410567422736952001
17804303 29 18342462564315894648
19591789 44 17547865052923266417
200 152 17774717662445752127
20510252 161 18343581858478958769
20871999 31 18335423452589432348
21267235 1 18338806722571910771
21339142 51 18341048515101103832
21501502 16 18340216300520264912
221490 88 18120378919503125530
22182313 1 17986968366013120646
2334 1 17835239322108081675
23366157 5 18042965561851654016
23402539 116 18272365400022156959
23463225 33 18124035886502452863
23557571 272 18201165373556289798
23559900 14 18341606066570602752
23566358 2 18197497320882355183
2748010 2 18123761850588433999
3084891 72 18052531071914628144
3091708 16 9131876739796781129
335352 9 18411983559559381263
350125 39 18410299094713585401
4214541 1 18411420588236735096
5104073 3 18270685384313516074
54173680 148 18411700980364930440
559249 180 18189894211109306946
58779409 54 18339631274650953853
7364860 26 18054790856331025152
81228 2 18263080079970499825
8809292 202 18336267954307138939
9709674 26 18193276518918156834

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
7.63
3.22
0.68
9.6
0.86
-0.05
-3.88
-0.55
-2.97
-0.39
-0.18
0.2
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.244

> <PUBCHEM_SHAPE_VOLUME>
193.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$