221221
  -OEChem-04252404173D

 36 38  0     1  0  0  0  0  0999 V2000
    0.1531    1.3553   -0.8669 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    2.7885   -0.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    0.6856   -2.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    0.9018    0.4499 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.2535   -1.2004    0.8090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538    2.0040    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    2.1162    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    0.8240    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -0.3604    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -0.4059    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -1.5368    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669    0.5963   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999   -1.6375    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -2.7527   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -2.8031   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -0.3616   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515    0.9709    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -0.9612   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    0.3715    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -0.5946    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    2.9563    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    1.7725    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385    2.3172   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    2.9564    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    0.8443   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767    0.7659    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -1.5553    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856   -1.6946    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -3.6632   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687   -3.7513   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -0.6619   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    1.7231    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -1.7123   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066    0.6659    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893   -0.9357    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -1.9015    0.2218 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  4  1  0  0  0  0
  1 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  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 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
221221

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
10
9
3
15
14
17
18
13
2
11
12
4
6
5
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.45
10 -0.14
11 -0.15
12 -0.01
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 0.1
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.4
36 0.4
4 -0.69
5 -0.9
6 0.36
8 0.14
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_CONFORMER_ID>
0003602500000001

> <PUBCHEM_MMFF94_ENERGY>
67.89

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.561

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334016116281840203
10366900 7 17704070707308201904
11132069 177 18339648827965871669
11370993 70 18201435826945656058
12346177 29 18411694392143353511
12500047 106 18340486651526228785
12553582 1 17693668412545145663
12633257 1 18130796637457007320
13140716 1 18267877257866001339
13544592 145 18057335985030457734
13583140 156 17346307215810602778
14081887 123 18272930509769134634
14178342 30 18411987931430153243
14223421 5 18200029702055919560
15042514 8 18410862092344079491
15442244 35 18336549420651379060
16752209 62 18408317787781988747
16945 1 18409455816671057557
17492 89 18191870247577902795
17780758 139 18268412578500672514
17804303 29 18342463646579075032
1813 80 17313392184440544342
19049666 15 17773611420329799710
20281475 54 18334575750609750958
20361792 2 17240482537209522996
20600515 1 18340774749701745436
21421861 104 17903653108799467555
21452121 199 17979347891597136459
21650355 55 18412824672669327417
21731516 1 17749388195675150652
22112679 90 18114192938088487428
23184049 29 18267871777160482191
23402539 116 18201430373054420149
23419403 2 17546120501785394477
23557571 272 17631190704490194279
23559900 14 18201734937548551964
23598291 2 17967822685838996724
23728640 28 18411141329299996075
2748010 2 18050026401996404559
465052 167 17605302682055942097
5104073 3 18343303699359205082
58807428 26 18196669401616809451
602551 16 18411138005221856610
6992083 37 18261967279502809093
81228 2 18339653329429221267
9709674 26 18131355202206815790
9862522 239 17824537470693175045
9981440 41 17036136346951555209

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
7.7
2.83
1.19
5.92
0.46
0.32
2.76
-2.2
-2.61
0.07
0.66
-0.35
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
840.324

> <PUBCHEM_SHAPE_VOLUME>
218.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$