4030
  -OEChem-05181321473D

 35 37  0     0  0  0  0  0  0999 V2000
   -3.3671    2.1305    0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541   -0.9229    0.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754    0.0126   -1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218   -0.1669    1.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    0.4874   -0.8111 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -0.4496    0.7043 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    0.3132    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    0.7155   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245    0.9766    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    0.4266    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    1.2659   -1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    1.3894   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723   -0.0416    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    1.1209    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    0.0260    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387   -1.1220   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079    0.1904    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454   -2.1505   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146   -0.8381    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833   -2.0085   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   -0.4103   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435   -0.9445    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    0.1026    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -0.5462    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588    1.5895   -2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    1.8154   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -0.8368    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092   -1.2765   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694    1.0909    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -3.0622   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1564   -0.7279    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3893   -2.8093   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6192   -1.5699   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3561   -1.3748    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624    0.0731   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  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 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4030

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.25
14 0.4
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 0.78
22 0.28
23 0.15
24 0.27
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 0.03
5 -0.57
6 -0.49
7 -0.15
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_CONFORMER_ID>
00000FBE00000001

> <PUBCHEM_MMFF94_ENERGY>
60.6684

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.665

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16702296867570407330
106641 1 14117513273085771847
11045977 3 17703502276986878777
11315181 36 18411702080150936433
11524674 6 16630524046527538215
12236239 1 18260833708778984205
12633257 1 16343421825530667895
13288520 33 18410292506328257065
13540713 4 15050355314258391553
13540713 5 16083315668063773880
13583140 156 17489579022612481793
13668630 136 17458064871686980322
13862211 1 17530680983909909280
13911987 19 15864079766650209090
13914758 101 10953728994561163412
14251764 18 12319448892543273044
14341114 176 17917992810352308377
14508225 48 16515402967117218332
14556957 393 16081663166669836710
14767858 380 17240488005235770598
15348495 7 16630234913661015850
15716309 27 18060135449161892790
17844677 252 18131073731836504056
1813 80 17968105191765990943
18222031 100 17967525796514979616
18769570 83 8935005866843944838
18927931 339 18131633396403155143
19784866 240 18113619014915364663
200 152 17530681004968312909
20028762 73 18408602574274086134
20281389 69 10447932763099686050
21033648 29 15625650610005546729
21054139 6 18260827107562333298
21150785 3 15864072083270195194
21267235 1 18041284339752516059
21424621 283 10159701295994340646
21623969 137 16702307832542994550
21637258 2 18412818109895644847
21756936 100 10519984877028149021
22224240 67 14764627521376659727
23035841 295 18410856564077428659
23081809 10 17749114353356601740
23198884 109 11674873386087587227
23402539 116 17603867771472441276
23522609 53 18044687268016917876
23559900 14 18269828878062678409
26918003 58 16988847189807138867
270888 7 8862128050845071511
2838139 119 7997969067983212339
3004659 81 18187357783865344779
3009799 131 15285636607982877516
351380 3 18259982691100530579
397830 11 17631437016580118226
4098825 35 14418677118483804175
4325135 7 18334577923889842838
4340502 62 17489872622651050230
5104073 3 17916313912685208297
54039377 194 18115034112409248203
559249 180 18408884041071734287
5718773 13 17773025570365832391
5969126 39 17385716976767613636
7495541 125 17774722064502491680

> <PUBCHEM_SHAPE_MULTIPOLES>
420.2
16.74
1.69
1.14
19.87
0.2
0.18
10.28
-0.99
-2.3
0.25
0.18
-0.28
-1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.813

> <PUBCHEM_SHAPE_VOLUME>
226.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$