83852
  -OEChem-10101914363D

 34 36  0     1  0  0  0  0  0999 V2000
    0.3224    3.0542    0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    0.5222    2.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -3.0710    0.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -1.0697    0.1413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -2.9486    0.8574 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    1.9380    0.8676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7616    1.4374    1.4126 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4875    0.9751    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    0.8048    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -0.3880   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -0.3972   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    1.5184   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.4239   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -1.1324   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813   -0.9651   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -2.4085    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    0.7608   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    0.8549   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773   -0.5693   -1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556   -0.3399   -1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    2.3209    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153    2.2890    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    2.5603   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    2.3593    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858   -2.1687   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -1.8922   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455    2.7139   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421    0.9745    3.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    1.2110   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647    1.3454   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -1.1715   -1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591   -0.7842   -2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -3.8977    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225   -2.4256    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83852

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
7
4
8
5
9
2
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.68
10 0.12
11 0.12
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.69
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.37
34 0.37
4 -0.29
5 -0.8
6 0.42
7 0.42
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001478C00000001

> <PUBCHEM_MMFF94_ENERGY>
100.9748

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.693

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 17183912363561325806
12035759 4 18053945047935802396
12716301 132 17974268117522020338
12730499 353 18187364273703477485
13140716 1 18412835681044579448
13544592 271 17985255529071634072
13583140 156 16950851431042968392
14251745 187 18198046170015057629
14617773 55 17703239403429377704
14817 1 9741973064379332355
16752209 62 17272843200715161721
16945 1 17917988395183891385
17357779 13 17832700558476770839
18186145 218 18408601444121999212
192875 21 18339073771116951358
19765921 60 18410008806284284519
19862831 5 18272366443103033093
20691752 17 18265312002506616833
21330990 113 17971215809351775531
21634736 98 18202004313518071732
22112679 90 17842547449337995491
22182313 1 17839190954435919604
22802520 49 17980477085633164213
2334 1 18341057422989408544
23382010 3 18337379543461682959
23388829 49 17760637080064225722
23402539 116 18342735187797544780
23419403 2 17628638857891971907
23526113 38 18200303467365522835
23559900 14 18412831305179903348
25 1 18335137561980166071
2748010 2 17117192344161185816
3060560 45 18045189809080422661
3323516 105 18340200907921705791
353137 74 18269839718116800564
5262128 65 17703523141933039908
549884 4 18271511066154080205
5845 1 10861422334223491517
81228 2 18201732712729398008
84936 31 15503748876699536816
9981440 41 17770200967663628144

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
5.07
2.89
1.52
0.88
1.09
-0.38
-0.91
3.27
0.2
-1.09
-0.58
0.09
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.985

> <PUBCHEM_SHAPE_VOLUME>
202

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$