77956
  -OEChem-10091913113D

 27 28  0     0  0  0  0  0  0999 V2000
    0.0894   -0.1944    1.3510 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -1.5929    1.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    0.8533    2.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -2.2451   -0.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    0.1110    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -0.0048    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585   -0.9169   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    1.4149    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    1.2388    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -1.1039   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -0.6408   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    1.6910   -0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    0.6631   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591    1.3887   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -0.9541   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    0.2923   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320    2.2367    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    2.1049    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615   -2.0826   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862   -1.4320   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144    2.7066   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441    0.8783   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    2.3593   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -1.8075   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570    0.4090   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -2.9703   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728   -2.4914    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77956

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.32
10 -0.15
11 -0.15
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 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
3 -0.65
4 -0.9
5 -0.01
6 -0.01
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001308400000001

> <PUBCHEM_MMFF94_ENERGY>
42.4355

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18040985220839514669
10618630 7 14261356842702377076
10871710 139 15024689916895722528
11127187 94 17489588952608246157
11578080 2 14045733794674776003
11640471 11 16950826098607886085
12202030 40 16414334836321764279
12363563 72 15769773529064901708
12382932 28 10665233626847180301
12491281 212 18260271823681994749
12507560 40 10881393240617647206
12696612 119 8358251545162407262
12707595 3 16128368298439393196
12892183 10 8142083160841927476
13296908 3 14908175326697309464
13299463 15 18130513049282403570
13693222 15 9079108964628573109
13764800 53 16588602957999710321
15309172 13 14707211019430907749
15775835 57 16732975444612542564
16945 1 18342175583027580362
17834072 14 17632004265969986138
18186145 218 17894635820561098468
19765921 60 17095792278940993441
19837323 101 17749676289027744187
200 152 17418099810598417604
20361792 2 15195565710251389649
20645476 183 18262225626228486303
20653085 51 18260840279815047096
20671657 53 16988846064320128248
20711985 344 15912497774633124712
20871999 31 18341888641111474599
21524375 3 16515683351098050640
21731228 192 13695589961833833024
21731516 1 15051738602938364232
22802520 49 18271524303127053385
23382010 3 18412538825373224075
23402539 116 18040994051492553052
23557571 272 18119807168839662475
23559900 14 17631723864893484930
25 1 17822864065249872912
2637199 183 18188778215001117589
2748010 2 17407661278784529491
3082319 5 18342458123219594532
4028521 119 18114178635720784981
474 4 17240768397253034028
5262128 65 18201166511169261540
549884 4 18335416833591460148
81228 2 14926229445175219352
93112 12 18413392033685679956
9981440 41 17753327862255614408

> <PUBCHEM_SHAPE_MULTIPOLES>
316.4
6.28
1.8
1.58
1.15
0.25
-0.73
-1.32
3.94
-0.41
0
0.1
0.04
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
670.217

> <PUBCHEM_SHAPE_VOLUME>
176

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$