8337
  -OEChem-10101916133D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.9049    1.8547    1.2173 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -1.8547    1.2173 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783    3.0707    0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783   -3.0706    0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141    2.3741    2.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    1.2512    1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -2.3740    2.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -1.2511    1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -0.6856   -0.8103 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    0.6856   -0.8103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -0.0894   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    0.0894   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    0.6557    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472   -0.6557    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -1.0319   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    1.0318   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278    0.4581    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -0.4580    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -0.4846   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    0.4846   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -1.2295   -1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    1.2295   -1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -1.6216   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    1.6215   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929    1.0281    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -1.0280    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710   -1.9671   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    1.9671   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2764   -1.3697   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776   -0.1470   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765    1.3685   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777    0.1459   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    3.5012   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -3.5012   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 14  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  9 19  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 20  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  2  0  0  0  0
 15 23  1  0  0  0  0
 16 22  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8337

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.49
10 -0.9
13 -0.01
14 -0.01
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.1
2 1.49
20 0.1
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.4
33 0.5
34 0.5
4 -0.68
5 -0.65
6 -0.65
7 -0.65
8 -0.65
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 cation
1 10 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
1 9 donor
4 1 3 5 6 anion
4 2 4 7 8 anion
6 11 13 15 17 19 21 rings
6 12 14 16 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0000209100000001

> <PUBCHEM_MMFF94_ENERGY>
76.738

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 16153702158781956691
10948715 1 15719666645098120751
11315181 36 18337964506230616724
11370993 70 17603867853287764435
11578080 2 17977061800543748036
11640471 11 18266475212541340576
12119455 92 16805600408362512372
12202030 40 15360260332899533233
12236239 1 18410856568229724719
12553582 1 17988064678386087679
12592029 89 17313376838153032834
13009979 54 18123736578653354738
133893 2 17460042777563186202
13538477 17 18128250078195646713
13583140 156 18042426650735373225
13898156 1 18197490723348110979
13965767 371 17693399744981836560
14787075 74 18192162709338854171
14817 1 10270441662975049810
15309172 13 17604167985797490412
15375462 189 18411411822166428851
15852999 172 14056999378080507657
15881359 60 16155148029526059881
1601671 61 17846224315675556045
16752209 62 17916856912299495149
16945 1 18339082695436403069
18219364 16 17240780496444723844
187816 3 18410859905709489844
192875 21 18260264144834519740
20600515 1 17129548432765020887
20691752 17 18121193623380700165
21756936 100 17832471701302587980
22112679 90 18270956834883984265
228727 97 18412263934523355885
229495 10 17898579661275013753
23236772 104 18338808826931396696
23402539 116 17847063285126947196
23419403 2 17758413141613465761
23493267 7 17273983436689633688
23557571 272 17060069137701825108
23559900 14 17203340953346470236
23598291 2 18048602521089471418
3250762 1 17402050492216901678
34934 24 18341057302857418521
394222 165 17821717338972837218
4340502 62 17896625945772425001
5845 1 12089953469543204270
5895379 119 16522382585668729669
6992083 37 17401760826774721410
77492 1 18410575041713406118
81228 2 17773901785772982869
8272917 22 17968372343412131391
9981440 41 17118595317015101384

> <PUBCHEM_SHAPE_MULTIPOLES>
415.27
5.97
2.55
1.97
0
0
-0.53
0
2.69
0
-1.4
0
0
-1.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.507

> <PUBCHEM_SHAPE_VOLUME>
230.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$