442756
  -OEChem-04192423483D

 30 32  0     0  0  0  0  0  0999 V2000
   -3.1486   -2.0262    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -2.5907   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    2.5933   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    2.0276    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752    0.0816    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022   -0.3517   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486    0.9992   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    0.3545   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609   -0.9964   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603   -1.3989   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727    1.4017   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -0.7199    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435    0.2627    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    1.9820   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    0.7228    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -1.9791   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906    1.6108    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.2597    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6078    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1912   -0.1059    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983    3.0402   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109   -3.0373   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512    2.3872    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714   -2.3762    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343   -0.6927    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390    0.7773    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4355   -0.6905   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -2.6216    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    2.6244    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    1.0525    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 21  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442756

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.53
10 0.4
11 0.4
12 0.08
13 -0.14
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 0.14
21 0.15
22 0.15
23 0.15
24 0.15
28 0.45
29 0.45
3 -0.57
30 0.45
4 -0.53
5 -0.53
6 0.09
7 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 6 7 12 13 14 17 rings
6 6 7 8 9 10 11 rings
6 8 9 15 16 18 19 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>
97

> <PUBCHEM_CONFORMER_ID>
0006C18400000001

> <PUBCHEM_MMFF94_ENERGY>
63.7511

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.643

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15168264412397643909
10608611 8 18410571777607040648
10616163 171 18412265055541903991
10967382 1 18410573976619564807
11132069 177 18410851040617383336
11471102 20 18410290302577407214
11806522 49 18410291406816512437
12011746 2 18410575076078432407
13140716 1 17978510063409600361
13221675 6 18410855460138906206
13862211 1 18410568479077594467
14790565 3 18410303526835232044
15196674 1 18338798896882384901
15230672 131 13146692369314539859
15442244 35 18266740182111362802
15536298 74 18342457027923676008
16945 1 18266459991076503557
19591789 44 18338517430659528903
200 152 18131345298339070789
20510252 161 18200031729101044441
21029758 11 18342171151017307465
21267235 1 18410865342869301231
21421861 104 17752482053997619930
221490 88 18336272348031990674
2334 1 18410855451538227205
23402539 116 18342449352928186998
23463225 33 18337110072939689284
23559900 14 18341889749076341360
238 59 15876136723640803269
2748010 2 18410573937906811021
2871803 45 18335135358799093047
335352 9 18410856555350110455
34934 24 18410005507628133747
350125 39 18410295791604133841
3545911 37 18410857650561489262
4214541 1 18410856516890810529
474 4 17531256105589878300
5104073 3 18410855473049987921
537710 114 18410860949207382804
69090 78 18413666911539960519
7364860 26 18341611559475195000
8809292 202 18261115205314947059
9709674 26 18412549781787862694
9981440 41 17397266508978574176

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
8.22
2.51
0.59
0.67
0.03
0
-0.14
0
-0.12
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
868.413

> <PUBCHEM_SHAPE_VOLUME>
197.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$