1114519
  -OEChem-05082400203D

 40 42  0     0  0  0  0  0  0999 V2000
    1.9587    1.9758    0.2754 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336    2.8012   -1.3550 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -2.1110   -0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -2.9162    0.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1033    1.0467   -0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -0.9525    0.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804    0.4666    0.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    1.0685   -0.3484 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380   -0.1320   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -0.9686    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576    1.1460    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434   -0.1195    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    2.0565    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    1.2532    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -0.5774    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.4576    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -1.9519   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    1.3976   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -3.4529   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588   -0.0451    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283   -0.0191    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4053   -0.9083    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765   -0.3519    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4389    0.8369   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810    0.1443   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8277   -0.7362    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -1.7411   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756   -1.4769    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    1.6973    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422    0.8681    1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291    2.5658   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    2.8265    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -0.4414    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    1.7525   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033   -3.4122   -1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -4.0264   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -3.9263   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1928   -1.8411    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6448   -0.7656    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0775    1.6075   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  2  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6 20  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1114519

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
38
28
40
41
3
39
31
13
12
25
29
36
16
42
15
14
17
32
9
11
8
4
19
37
30
5
34
6
18
33
21
26
20
23
22
35
7
24
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 0.18
12 -0.18
13 0.18
14 -0.14
15 -0.09
16 0.1
17 0.81
18 0.5
19 0.28
2 -0.38
20 0.71
21 0.05
22 -0.15
23 -0.15
24 -0.01
3 -0.43
33 0.37
34 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.28
6 -0.57
7 -0.49
8 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 1 12 14 15 16 rings
5 5 21 22 23 24 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11

> <PUBCHEM_CONFORMER_ID>
0011019700000001

> <PUBCHEM_MMFF94_ENERGY>
55.7882

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.764

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18334849572398462904
10165383 225 18343020030034331864
10411042 1 17908707224989105246
10835480 77 18336257939240145693
10906281 52 18041582285470286477
11421498 54 16845300384217278731
11488393 25 17772199613262284270
11719270 70 18412821369923866290
11963148 33 18187078477215071538
12236239 1 17275105028844557193
12516196 113 18410012152407017705
12596602 18 17418094351789871643
12838862 33 18340749507925290768
13140716 1 18194115446490285128
13383665 225 17897465911909942860
13402501 40 18334576845457295745
13836976 161 18410860970982646524
14790565 3 18339643472368870796
14840074 17 18413385453985563389
16728300 4 17607780852495396154
19591789 44 18411697643919016606
21033650 10 15865482623523644541
21197605 99 18267309909824585155
21267235 1 18411984625228247996
21344244 181 17631748097072946902
21521721 280 18271809064107537512
21623969 137 18411141337847374971
22079108 93 18060412547635630816
22224240 67 18272082837716983312
22956985 138 17607231066548509562
23557571 272 17530965726734643053
23559900 14 18337949091044683273
239999 70 18272377442804571366
25222932 49 17676772080096284443
3004659 81 17385726910768668156
3178227 256 18411707611804842520
335352 9 18342460353299294070
33824 294 18411138017505436762
350125 39 18411136935632873876
4073 2 18186808019308678451
42630746 31 18272373062053785310
4340502 62 18273497887875841100
465052 167 18187085057320129034
474229 33 18411699893848759882
5104073 3 18265046938267732953
5283173 99 17749661871345258333
5486654 2 18342742952908855796
58260988 647 16485591844719991974
59755656 215 18408606933491194766
9999458 23 18334576863190916582

> <PUBCHEM_SHAPE_MULTIPOLES>
468.17
15.14
2.95
0.88
13.41
1.55
-0.14
-2.52
3.42
-1.61
-1.01
0.19
-0.07
0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
981.205

> <PUBCHEM_SHAPE_VOLUME>
267.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$