159646
  -OEChem-05082403553D

 32 36  0     0  0  0  0  0  0999 V2000
   -3.9541   -1.6493    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5746    0.6777    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -3.2174   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.7760   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7412    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    2.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388    1.7621    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265    0.3963    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -0.5702   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -0.2450   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223    1.1384   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647    2.1316   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -0.8467    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -1.8438   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499   -1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786    1.5021   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   -1.9727   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -0.8239    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    0.5008    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308   -0.6902   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    3.3130    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    3.3123   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475    1.9249    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    1.9249   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    3.1949   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038   -0.9418    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -2.7504   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198   -2.2863    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    2.5442   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484   -0.8550    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6472   -0.8544   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186   -3.1288   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 18 19  2  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
159646

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
12 0.21
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.08
2 -0.36
20 0.56
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
32 0.45
4 -0.21
5 0.36
6 0.49
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00026F9E00000001

> <PUBCHEM_MMFF94_ENERGY>
69.0969

> <PUBCHEM_FEATURE_SELFOVERLAP>
41

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18194683653500247878
10608611 8 18408318882698196213
10616163 171 18267868474283691623
10967382 1 18338799021705572260
11471102 20 18410290341237530524
11578080 2 17314212381264812340
116883 192 18197219144176588500
12107183 9 17982178812174718841
12403259 226 18263358101392467252
12553582 1 17976538317113069626
13009979 54 17773326634096912610
13140716 1 18052248798189889344
138480 1 18410573942787457536
14178342 30 17839159042306359250
14223421 5 18408881832498506804
14576447 43 18056747961358876775
14790565 3 17976828901821468780
14866123 147 17188976722286141146
15042514 8 17545598955575273290
15196674 1 18410573994189863077
15230672 131 14155493226593996707
15442244 35 18268150868166800993
15536298 74 18413389843020133065
16945 1 18410855417563909504
17492 89 18411138043581832203
1813 80 17240486905455059429
18186145 218 17676201364683300203
200 152 18130784594832828413
20559304 39 18411418406303664976
20645477 70 18408881849873515807
21267235 1 18411709763562566142
21421861 104 18042115484068782402
21501502 16 18340211799389121088
221490 88 18408329886288331610
2255824 54 18336269058572591932
2334 1 18410855447565058764
23366157 5 18113902658723965452
23463225 33 18411982446682894372
23559900 14 18339636750729026810
2748010 2 18195235629843207516
2871803 45 18335699455297746893
335352 9 18122626055066606621
33824 294 18338233868576333544
3421961 26 18411697647902909970
34934 24 18342452702886353804
350125 39 18410577258080496236
394222 165 17680138875026885152
4214541 1 18410573951366979045
4409770 3 17106493563795043260
474 4 17969786460977679092
5104073 3 18410857663931773225
543358 83 18412269410612102009
7364860 26 18412544319032066968
77779 3 18410576193271095443
8272917 22 18411705412702335390
9709674 26 18335987540414229659
9981440 41 17905322184636108552

> <PUBCHEM_SHAPE_MULTIPOLES>
389
8.37
2.83
0.6
6.64
0.37
0
1.84
0
-2.9
0
-0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
909.46

> <PUBCHEM_SHAPE_VOLUME>
200.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$